105896
 OpenBabel05082101313D

 48 48  0  0  0  0  0  0  0  0999 V2000
   -3.9823    0.5072    1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -0.1355    2.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695   -0.9621   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -0.7169    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.9050    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.5773    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -2.1406   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    1.8051    0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -3.3401   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803    1.7337    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -3.2858   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    3.0016    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -2.1072   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605    0.0643   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.6946   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    0.4516   -2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.7120   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    1.4691   -2.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    2.0992   -1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.3107    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405    0.1668    3.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.9315    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -0.6075    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -1.7127    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -2.8025    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.7594    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    0.5031   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -2.3095   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -1.2642   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8537    1.9786    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569    2.6811    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -3.4208   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -4.2564   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    1.5295   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    0.9016    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -3.2427    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -4.1910   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    3.2154    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881    2.8932   -0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    3.8609   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -2.2769   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -0.0206   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    2.2336   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.7729   -3.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    2.8940   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    0.3765    3.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    0.7759    3.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -0.8983    3.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105896

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
45
90
48
96
52
12
57
64
18
40
72
73
87
93
85
91
78
66
49
54
44
42
31
8
28
74
10
80
25
14
3
58
68
59
51
47
89
37
21
46
43
81
32
88
61
79
2
22
38
9
19
84
23
4
30
60
62
13
16
15
7
86
55
27
20
92
95
50
76
41
36
26
6
33
63
5
71
11
24
94
77
29
17
70
82
34
97
39
69
83
56
35
53
65
75

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.06
13 0.33
14 0.18
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.63
21 0.28
3 -0.63
41 0.06
42 0.15
43 0.15
44 0.15
45 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
6 14 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00019DA80000002D

>  <PUBCHEM_MMFF94_ENERGY>
39.4223

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18268717121921004137
11582403 64 16666509808142962319
11725454 13 17099996669698010447
13083527 12 17459769196857457471
13583140 156 17896875448279887210
13828863 39 18200890559398810721
14468879 13 18042667456054483965
15295992 7 17753038410870331418
15342168 16 18201440246535270139
18219364 16 18338509716803313334
19930381 70 18267847441892107917
21756936 100 17561090245381287336
23419403 2 18047205063665076253
23559900 14 17025449781234934167
27216 239 18040985254766579988
469060 322 17679577011261793866
474 4 18128518393471813838
49207404 50 18188214191115961775
5048184 11 18338503236277841044
5252454 2 18340203111382405608
57634706 280 17026256827734843237
59755656 520 18200605808142865600
6034566 193 18340484564420309132
633830 44 17703238312312382110

>  <PUBCHEM_SHAPE_MULTIPOLES>
415.45
9.77
3.67
2.47
11.19
2.2
-0.62
-9.99
-4.54
3.96
1.46
-4.34
-0.74
1.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
823.628

>  <PUBCHEM_SHAPE_VOLUME>
247.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
