2724573
 OpenBabel05082101313D

 40 40  0  0  1  0  0  0  0  0999 V2000
    0.7821    0.5967   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9984    1.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -0.0095   -1.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    0.3721   -0.5980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4240    0.5893    0.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6624   -1.0689   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -1.9295    0.9168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3106   -0.4808    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -2.1185   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    0.7485    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -2.4057    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    2.1691    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    0.6067   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.8144    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.8261   -0.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3696    0.2917    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    1.0256   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    1.5756    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -1.2106   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -1.2564   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -2.5751    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -0.3338    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -0.4148    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -2.0822    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665   -3.1186   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    0.0853    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -2.2301    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -3.4831    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -1.9170   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    2.5277    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    2.2256    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    2.8716   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.1223   -1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0221    1.0384   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -0.4403   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    1.8513   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097    0.2612   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535    0.9100    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.7335    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.1239   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  6  0  0  0
  5  8  1  0  0  0  0
  5 18  1  1  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  6  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2724573

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
17
58
43
59
12
52
34
42
51
41
40
31
8
23
57
26
38
55
9
29
54
53
39
5
22
28
47
45
46
61
15
37
24
35
30
18
33
48
10
7
21
44
49
60
19
27
11
2
32
50
6
25
36
16
13
14
3
4
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
14 0.66
15 0.34
2 -0.57
3 -0.68
40 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 3 donor
3 10 12 13 hydrophobe
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
002992DD00000011

>  <PUBCHEM_MMFF94_ENERGY>
38.2355

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337376185088005362
10922049 32 18336837424416119163
12251169 10 10953741080013591445
12423570 1 17827324753853825043
12491281 212 18410012117783002779
12592029 89 18261960656457478291
12716758 59 18272083950234825833
13024252 1 11891597083698724419
13214271 11 8069759455252366970
13380535 21 18408325467104620067
13380535 76 18335701628498821354
14943859 89 18334858328823493776
15309172 13 17967256390332963337
15375358 24 17989205971450242588
15375462 478 11602825696038547959
15775835 57 17821720654545210108
16752209 62 18044083773191933123
16945 1 18413103987598767273
17834072 14 16988840575567954888
18186145 218 18272367568495552433
19837323 101 18336826510682855955
19868273 293 18187372064151504236
19873495 37 18411696595593542583
200 152 14261354643816323428
20279233 1 17561369508597624380
20473742 2 17824536366606894303
20510252 161 18122344837613619993
20645476 183 17749667484339544731
20645477 56 18335420235437868592
20671657 1 18337101251029728642
20671657 53 15482680065332710584
21524375 3 18187363212102470907
22802520 49 17916584383328133961
23402539 116 18340195362586287276
23419403 2 17185658551150413563
23526113 38 17846786195754651528
23557571 272 17979905339539157408
23559900 14 18342738534110025936
25 1 18337958895837178626
2748010 2 17907001130501779625
276578 36 18336832987588431817
305870 269 18265052427541696809
430814 3 18334292029191129545
4990 188 17989202646934468269
528862 383 18043240258910607123
69090 78 17846494850726843029
7364860 26 18125994967115273883
74978 22 18189054359949949964
81228 2 17829325031697763483
81539 233 17822285730897748519

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
6.17
2.18
1.28
2.33
1.2
0.04
-3.19
1.58
-0.89
-0.44
0.25
-0.01
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.495

>  <PUBCHEM_SHAPE_VOLUME>
185

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
