9963743
    alatis_output_mol

 82 84  0     1  0  0  0  0  0999 V2000
   -7.0580   -2.1340    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    0.7086    2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031   -0.0675   -4.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570   -2.0906    1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847    2.5794    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -2.0790    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567    0.2206    2.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4058    0.5744   -2.6190 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9015   -2.5678    0.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7984    2.4131    0.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7505   -0.4593    0.9091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0571   -0.2829   -1.5268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5404    3.5542    0.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0457    3.2866    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0182   -2.0019   -0.9540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3267   -3.2707   -0.4593 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3658    1.8953   -0.5117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9767   -1.4619    0.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1425    0.4361   -0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3320   -4.2854    0.0878 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5035    0.8329    0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3094    2.9019    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    1.5328    1.3798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1275   -0.7827    0.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    0.8373   -4.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694   -3.1666    2.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953   -3.0965    0.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -0.7010    3.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    1.7974   -2.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -1.4865   -1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    3.6347   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318    4.2641   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -1.0026   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -3.8443   -1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    1.5962   -0.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -4.8913   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    3.5899    2.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    3.3414    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098    1.7868    1.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422   -3.6887    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    1.1642    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.4136   -0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.8269    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -1.8702    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3193   -1.4370   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3378   -3.1447   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -0.1657    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    1.2537    3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.9994   -4.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -0.2620   -4.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.7854    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041   -1.2577    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    3.6316    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    2.2971   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613    1.0596    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    0.8327   -2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -2.9115   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    2.3569    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -1.3951    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701   -0.5578   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    4.5214    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    3.3746    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -2.1787   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -2.9974    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309    1.8661   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.0982    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    1.3174   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -5.0980    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7926    0.7307    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887   -0.0149    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    0.4060   -5.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024   -2.8425    2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -0.2281    4.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    2.3436   -3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -2.0275   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    3.9968   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    5.1376   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -0.8232   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -4.6459   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790    1.6103    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -5.7731   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4609    4.4867    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7 55  1  0  0  0  0
  8  3  1  0  0  0  0
  8 56  1  0  0  0  0
  9  4  1  0  0  0  0
  9 57  1  0  0  0  0
 10  5  1  0  0  0  0
 10 13  1  0  0  0  0
 10 58  1  0  0  0  0
 11  7  1  0  0  0  0
 11 19  1  0  0  0  0
 11 59  1  0  0  0  0
 12  8  1  0  0  0  0
 12 60  1  0  0  0  0
 13 14  1  0  0  0  0
 13 61  1  0  0  0  0
 14 17  1  0  0  0  0
 14 62  1  0  0  0  0
 15 16  1  0  0  0  0
 15 63  1  0  0  0  0
 16 20  1  0  0  0  0
 16 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 18 66  1  0  0  0  0
 19 12  1  0  0  0  0
 19 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 17  1  0  0  0  0
 21 69  1  0  0  0  0
 23  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24  6  1  0  0  0  0
 24 11  1  0  0  0  0
 24 70  1  0  0  0  0
 25  3  1  0  0  0  0
 25 71  1  0  0  0  0
 26  4  1  0  0  0  0
 26 72  1  0  0  0  0
 27  6  2  0  0  0  0
 28  7  1  0  0  0  0
 28 73  1  0  0  0  0
 29  8  1  0  0  0  0
 29 74  1  0  0  0  0
 30 12  1  0  0  0  0
 30 75  1  0  0  0  0
 31 13  1  0  0  0  0
 31 76  1  0  0  0  0
 32 14  1  0  0  0  0
 32 77  1  0  0  0  0
 33 15  1  0  0  0  0
 33 78  1  0  0  0  0
 34 16  1  0  0  0  0
 34 79  1  0  0  0  0
 35 17  1  0  0  0  0
 35 80  1  0  0  0  0
 36 20  1  0  0  0  0
 36 81  1  0  0  0  0
 37 22  1  0  0  0  0
 37 82  1  0  0  0  0
 38 22  2  0  0  0  0
 39  5  1  0  0  0  0
 39 23  1  0  0  0  0
 40  9  1  0  0  0  0
 40 20  1  0  0  0  0
 41 10  1  0  0  0  0
 41 21  1  0  0  0  0
 42 18  1  0  0  0  0
 42 21  1  0  0  0  0
 43 19  1  0  0  0  0
 43 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9963743

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
17
29
10
37
30
33
28
27
32
18
23
31
4
20
34
21
22
15
25
2
11
12
19
36
35
6
26
13
14
24
7
8
5
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.65
16 -0.57
17 -0.68
18 -0.68
19 -0.57
2 -0.56
20 -0.73
21 0.3
22 0.28
23 0.62
24 0.28
26 0.28
27 0.28
28 0.56
29 0.28
3 -0.56
30 0.28
31 0.28
32 0.28
33 0.28
34 0.28
35 0.28
36 0.28
37 0.28
38 0.66
39 0.56
4 -0.56
40 0.28
41 0.28
42 0.57
43 0.06
5 -0.56
6 -0.68
61 0.37
64 0.4
67 0.4
68 0.4
69 0.4
7 -0.68
72 0.4
73 0.4
74 0.4
75 0.4
76 0.4
77 0.5
8 -0.68
81 0.4
82 0.4
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
35
1 1 acceptor
1 10 acceptor
1 10 donor
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 16 acceptor
1 17 acceptor
1 17 donor
1 18 acceptor
1 18 donor
1 19 acceptor
1 2 acceptor
1 20 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
3 15 16 38 anion
6 1 21 22 23 24 25 rings
6 3 26 27 28 29 30 rings
6 5 32 34 35 36 39 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
009808DF00000001

> <PUBCHEM_MMFF94_ENERGY>
120.6705

> <PUBCHEM_FEATURE_SELFOVERLAP>
177.957

> <PUBCHEM_SHAPE_FINGERPRINT>
11991303 11 17537740055040980028
12156800 1 15888626634222878477
12655387 17 18124615098136019761
13560911 43 18260823808763712714
1361 2 18194970866278368817
13636023 51 18041835242217469319
13911987 19 18119535593916387820
15264996 19 17620481636944577247
15403338 16 18200880686028522263
17138139 8 17486204823042062295
17809404 112 17900524697397401314
19319366 153 18198623439405118924
20764821 26 18055338391203949810
208703 8 18201166485731383926
21033650 10 15430312461074346036
21133410 52 18411696587626918770
469060 322 17534615216338956783
50150288 127 17053331536277949251
613672 6 17975963277243331106

> <PUBCHEM_SHAPE_MULTIPOLES>
768.42
12.2
6.19
3.14
3.87
2.12
-2.96
5.08
3.31
-7.54
0.6
3.86
-0.65
-1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1591.629

> <PUBCHEM_SHAPE_VOLUME>
430.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

