12305761
    alatis_inchified_mol

 52 55  0     1  0  0  0  0  0999 V2000
    1.8838   -3.2253   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.8928   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -4.0598   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    1.6270   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239    1.1290   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    3.2658   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812    1.3533   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828    1.9783   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -1.3761   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.4196   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -3.5665    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.0760    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    1.5857   -0.2853 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0150    0.0877   -1.1476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3885   -2.2304   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -0.4303    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007    1.2692    1.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6185   -1.7298    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.3804    1.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9677    0.5943    1.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9807    0.9497   -0.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5744    4.2910   -0.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    1.6570   -2.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -4.4391    0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580   -0.8758    1.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    2.1848    1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -2.3719    1.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    0.8481    3.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    0.9108    1.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    0.7419   -0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -3.6115   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.2728   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -5.0954   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    2.2995   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341    1.3997    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734    3.5580   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9601    3.1937   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    1.9921   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    0.3079   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    2.6318   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    0.3112   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    0.2604    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    2.4327    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -0.4703    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    2.0084   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    4.2576   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    1.0852   -2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -5.3107    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206   -1.7245    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    3.0851    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    1.0528    3.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    0.5335    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  0  0  0  0
  2  1  2  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  8  2  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9 15  2  0  0  0  0
 10  4  1  0  0  0  0
 10 16  2  0  0  0  0
 11  3  2  0  0  0  0
 12  5  2  0  0  0  0
 13  7  1  0  0  0  0
 13 40  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 41  1  0  0  0  0
 15 11  1  0  0  0  0
 15 18  1  0  0  0  0
 16 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 13  1  0  0  0  0
 17 42  1  0  0  0  0
 19 17  1  0  0  0  0
 19 43  1  0  0  0  0
 20 19  1  0  0  0  0
 20 44  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 21 45  1  0  0  0  0
 22  6  1  0  0  0  0
 22 46  1  0  0  0  0
 23  7  1  0  0  0  0
 23 47  1  0  0  0  0
 24 11  1  0  0  0  0
 24 48  1  0  0  0  0
 25 12  1  0  0  0  0
 25 49  1  0  0  0  0
 26 17  1  0  0  0  0
 26 50  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 28 51  1  0  0  0  0
 29 20  1  0  0  0  0
 29 52  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
12305761

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.56
10 0.28
11 0.29
12 0.28
13 0.28
14 0.28
15 0.28
16 -0.14
17 -0.14
18 0.09
19 0.28
2 -0.68
20 0.09
21 0.4
22 -0.15
23 -0.15
24 0.08
25 0.08
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.42
39 0.15
4 -0.68
40 0.4
41 0.15
42 0.4
43 0.4
44 0.15
45 0.15
46 0.15
47 0.4
5 -0.68
50 0.45
51 0.45
52 0.4
6 -0.57
7 -0.53
8 -0.53
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
1 9 donor
6 1 10 12 13 14 15 rings
6 11 16 17 18 20 21 rings
6 16 18 22 24 26 27 rings
6 17 20 23 25 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
89

> <PUBCHEM_CONFORMER_ID>
00BBC56100000001

> <PUBCHEM_MMFF94_ENERGY>
100.1157

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.413

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18198648663885094185
10930396 42 16832860784775918346
1100329 8 17336496063118338906
11578080 2 18194143836309027377
12156800 1 15794021162356928418
12160290 23 17840008968836454719
12293681 160 17545618754937008750
12788726 201 17825105067315322624
13004483 165 17260162914778632578
13134695 92 17340385057025420741
13140716 1 18044944471990026333
13681431 1 17698436624775027614
15163728 17 18262526887776820285
15230672 131 18408886236211661350
16945 1 18118673550860745071
20600515 1 16541810186847250271
20642791 239 17543374673300386790
21033648 29 18129364038310451416
22149856 69 18118140083109398489
22182313 1 18187934924511856239
22907989 373 18046336711002679782
23419403 2 18200329731328310987
23559900 14 18118967979464121687
23598288 3 17605812910868923548
3178227 256 16684021562509795529
3298306 158 18343017766306699694
35225 105 17839994649510598322
469060 322 18053932129455170887
495365 180 18124862483371629093
5265222 85 18337966692215541540
552612 73 18194423103973241657
57527295 17 17488754375743082332
5845 1 16756879098120625598
633830 44 17274830176591716928
81228 2 17407939446483603887
90316 7 17760646266798857075
9981440 41 18267843065494493713

> <PUBCHEM_SHAPE_MULTIPOLES>
564.56
7.3
4.94
2.02
1.22
4.03
0.82
-7.95
-0.88
-0.02
-0.47
-1.78
-0.86
2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.979

> <PUBCHEM_SHAPE_VOLUME>
297.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
