3331
 OpenBabel05082101303D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.6838    0.8124    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717   -0.7626   -0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    2.4725   -0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.5684    0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    1.7926    0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582   -1.3626   -0.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    0.2904   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    0.0928   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    0.6779    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.9542   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.1904   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1771    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    1.0097   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -1.3580    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -0.2646    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    1.7552    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -1.6465   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    1.0701   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -0.0994    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    1.6114    1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.8626   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -1.1255   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    2.1855   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -2.0590    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    1.8611   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -2.3483    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -0.4050    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504    1.1827    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    2.4347   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -0.5922   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -1.9182    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3331

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.78
17 0.78
2 -0.43
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.57
30 0.37
31 0.37
4 -0.57
5 -0.8
6 -0.8
7 0.14
8 -0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 8 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00000D0300000026

>  <PUBCHEM_MMFF94_ENERGY>
53.2276

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411983572244491974
11680986 33 17843412777811089222
12173636 292 18338229362823538797
12403814 3 18336554841412108601
12500047 106 18339355262920168280
12507560 40 18131625699869246232
13380535 76 18199749146091174151
13538477 17 18340485573979833616
14144814 61 18411697682320378134
14965852 173 18409166589225643030
15442244 35 18265049142160708170
15775835 57 18411705344347147668
16752209 62 18200579358953729903
16945 1 18127116705245987190
19422 9 18408323285456224102
200 152 18337104669907994582
20510252 161 18272934924868888379
21267235 1 18411427228129879566
21501502 16 18409730655833664036
21524375 3 18055910996560051717
23402539 116 18341606040990664271
23419403 2 17202463654493782233
23557571 272 18272662250739272020
23559900 14 18200590273109070626
25610 137 18265335199587831902
2748010 2 17845106094590016542
4214541 1 18411418380502128220
5104073 3 18413103953545023778
559249 180 18338510816895358690
58051976 100 18411140208318397140
69090 78 18336264518438706129
74978 22 18338235960325587932
9709674 26 18341618096536927382

>  <PUBCHEM_SHAPE_MULTIPOLES>
316.41
7.51
2.33
0.83
3.93
0.02
0.08
-0.66
-0.02
-2.09
0
-0.18
0.03
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
656.466

>  <PUBCHEM_SHAPE_VOLUME>
177.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
