440993
    alatis_output_mol

 93 96  0     1  0  0  0  0  0999 V2000
   -1.6789    3.6392   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3037   -0.2056    2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -4.3252   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -3.7174    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.2820    2.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    2.2793   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8587    0.7665    1.7435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5098   -2.8184    0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1370   -2.3550    0.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3101    1.9644    1.0634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2311   -0.1040   -0.8692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0428    1.3698    0.9800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7447   -2.0884   -0.4428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8145   -2.1996   -0.4127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5288    2.2684   -0.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8814    0.3053   -0.7574 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2977    0.2878   -0.1859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5242    1.5254   -1.0256 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3152    0.2667   -0.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8700    0.6942    0.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5768   -0.5733   -0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2638   -0.7879   -0.2083 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6170    1.5773    0.5721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0803   -0.9689   -0.3433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4386    0.8667   -0.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6335   -0.0279    0.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0094    1.2886   -0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2448   -0.3628    3.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -4.9185    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -3.9594    1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775    3.4549    2.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    2.1195   -2.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8283    0.3115    0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058   -2.4708    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   -2.4267   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6156    2.7168   -0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518   -1.0029   -1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2303    0.0927   -1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009    2.4537   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    1.5494   -0.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7836    2.6963   -0.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6365    1.8183    1.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -2.3500   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147    0.0415    0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709   -1.3609   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    0.9006   -0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6238    0.0737   -1.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.5869   -1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    3.9638   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    4.3573   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    3.6039   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1660    0.1859    3.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5456   -1.1911    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431   -4.5588   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -4.7608    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -4.5163    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185   -3.7575   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205    1.4721    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    2.4529    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2606    1.5672    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -2.6424    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698   -2.2119    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.8294    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -0.1923   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6966    1.9458    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -2.3433   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -2.9467   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556    3.1630    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    0.9732   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906   -0.5677    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332    0.7834   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    0.3234   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264   -0.1225    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -0.3089    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -0.6508    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786    1.4407    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9865   -0.8047    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035    1.6332    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    0.1180    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574    1.5400    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514   -0.9828    4.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -5.8757    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -4.8326    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868    3.6369    3.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2857   -0.1333    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -2.2678    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -3.3749   -1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2423    3.1762   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956   -1.6176   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1202    0.0859   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340    3.1174   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105    1.5228    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3873    3.3166    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7 60  1  0  0  0  0
  8  3  1  0  0  0  0
  8 61  1  0  0  0  0
  9  4  1  0  0  0  0
  9 62  1  0  0  0  0
 10  5  1  0  0  0  0
 10 63  1  0  0  0  0
 11 24  1  0  0  0  0
 11 64  1  0  0  0  0
 12  7  1  0  0  0  0
 12 65  1  0  0  0  0
 13  8  1  0  0  0  0
 13 66  1  0  0  0  0
 14  9  1  0  0  0  0
 14 67  1  0  0  0  0
 15 12  1  0  0  0  0
 15 68  1  0  0  0  0
 16 17  1  0  0  0  0
 16 69  1  0  0  0  0
 17 23  1  0  0  0  0
 17 70  1  0  0  0  0
 18 15  1  0  0  0  0
 18 71  1  0  0  0  0
 19 26  1  0  0  0  0
 19 72  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 73  1  0  0  0  0
 21 11  1  0  0  0  0
 21 13  1  0  0  0  0
 21 74  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 22 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 18  1  0  0  0  0
 25 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27  6  1  0  0  0  0
 27 11  1  0  0  0  0
 27 80  1  0  0  0  0
 28  2  1  0  0  0  0
 28 81  1  0  0  0  0
 29  3  1  0  0  0  0
 29 82  1  0  0  0  0
 30  4  1  0  0  0  0
 30 83  1  0  0  0  0
 31  5  1  0  0  0  0
 31 84  1  0  0  0  0
 32  6  2  0  0  0  0
 33 12  1  0  0  0  0
 33 85  1  0  0  0  0
 34 13  1  0  0  0  0
 34 86  1  0  0  0  0
 35 14  1  0  0  0  0
 35 87  1  0  0  0  0
 36 15  1  0  0  0  0
 36 88  1  0  0  0  0
 37 16  1  0  0  0  0
 37 89  1  0  0  0  0
 38 17  1  0  0  0  0
 38 90  1  0  0  0  0
 39 18  1  0  0  0  0
 39 91  1  0  0  0  0
 40 19  1  0  0  0  0
 40 92  1  0  0  0  0
 41 23  1  0  0  0  0
 41 93  1  0  0  0  0
 42 10  1  0  0  0  0
 42 23  1  0  0  0  0
 43  8  1  0  0  0  0
 43 24  1  0  0  0  0
 44  7  1  0  0  0  0
 44 25  1  0  0  0  0
 45  9  1  0  0  0  0
 45 26  1  0  0  0  0
 46 20  1  0  0  0  0
 46 26  1  0  0  0  0
 47 21  1  0  0  0  0
 47 25  1  0  0  0  0
 48 22  1  0  0  0  0
 48 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440993

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
22
14
17
5
15
19
8
12
16
4
3
11
13
10
7
18
21
9
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
62
1 -0.56
10 -0.56
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.68
16 -0.68
17 -0.68
18 -0.68
19 -0.68
2 -0.56
20 -0.68
21 -0.57
22 -0.73
23 0.28
24 0.3
25 0.28
26 0.56
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.56
32 0.28
33 0.56
34 0.28
35 0.28
36 0.28
37 0.28
38 0.28
39 0.28
4 -0.56
40 0.28
41 0.28
42 0.28
43 0.28
44 0.56
45 0.28
46 0.57
47 0.28
48 0.06
5 -0.56
6 -0.56
62 0.37
7 -0.68
74 0.4
75 0.4
76 0.4
8 -0.68
81 0.4
82 0.4
83 0.4
84 0.4
85 0.4
86 0.4
87 0.4
9 -0.68
91 0.4
92 0.4
93 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
16.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
39
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 16 acceptor
1 16 donor
1 17 acceptor
1 17 donor
1 18 acceptor
1 18 donor
1 19 acceptor
1 19 donor
1 2 acceptor
1 20 acceptor
1 20 donor
1 21 acceptor
1 22 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 10 34 36 38 42 44 rings
6 2 23 24 26 27 30 rings
6 4 25 28 29 31 32 rings
6 6 33 35 37 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0006BAA100000001

> <PUBCHEM_MMFF94_ENERGY>
139.8432

> <PUBCHEM_FEATURE_SELFOVERLAP>
198.268

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186803561127128987
10290309 65 18189041006706710111
11007060 377 18411696617469656411
11135926 11 18334849528688887966
12664476 115 18343297064447621836
13811026 1 18041000596927493547
14394314 77 18411136931285178661
1577012 14 18343012277481238663
16112460 7 18341056203118651979
18603816 31 14490481932833489313
19315958 150 18411140208017820727
2026 5 10665213848792652160
23576562 1 15768912701771094265
24771293 8 18412262831603218541
4093350 32 17703793592045128518
4169191 19 18060422396106130977
6086070 43 17203601623100983867
9896288 288 18189617326936593915

> <PUBCHEM_SHAPE_MULTIPOLES>
859.58
28.76
4.75
2
10.91
3.94
-1.49
-21.36
-8.44
0.74
-0.2
-2.07
-1.27
3.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1779.577

> <PUBCHEM_SHAPE_VOLUME>
478.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

