23986041
 OpenBabel05082101323D

 60 61  0  0  1  0  0  0  0  0999 V2000
   -2.2944   -2.1713   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -0.2613    2.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707    0.0447    0.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6456   -1.4761    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7593    0.3560   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -2.3491   -0.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7050   -0.5307   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827   -2.0143   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    2.3077   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    0.6298    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    1.1900   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444    1.7117    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    0.4456    1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    0.1098   -1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445    1.3551   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.9863    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    3.0495   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    3.3527    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    1.8962   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -0.9865   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.6429    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -2.7157    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -2.1784   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363   -1.1086    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067    0.5398    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -1.7270    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468   -1.7799    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    0.1789    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    1.4158   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -3.4031    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -0.2926   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -0.3229   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -2.5933   -2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486   -2.2968   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    0.7493    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    1.6477   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -0.3497   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    0.5441   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    1.5421   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    0.8414    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    3.4493   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    2.4136   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    3.9173   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    3.7976    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    4.1621    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    2.9004    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    2.4526   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -0.5273   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -1.7410   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -2.7413   -1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -0.9300    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -2.1059    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -3.1722    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -3.5160   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479   -0.2873    3.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -1.8123   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705   -3.0215   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -0.1844    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -1.4520    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5880   -0.8662    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 50  1  0  0  0  0
  2 13  1  0  0  0  0
  2 55  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  1  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  1  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23986041

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.14
12 -0.14
13 0.08
15 -0.15
16 -0.15
19 -0.15
2 -0.53
3 0.14
39 0.15
40 0.15
47 0.15
50 0.4
55 0.45
6 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 24 hydrophobe
3 9 17 18 hydrophobe
6 10 12 13 15 16 19 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
016DFF7900000024

>  <PUBCHEM_MMFF94_ENERGY>
62.869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

>  <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 9583219678998223522
12107183 9 18270692948289364433
12293681 25 17751932551233205539
12363563 72 18264501611087015140
12553582 1 18196680448051317166
12596599 1 17987540167814984654
12596602 18 17489866012802039018
12633257 1 18058467464131394751
13583140 156 17630606941241892297
13899415 180 18113614586667179436
14251751 18 18412823581858195946
1454969 45 18408608072501319822
14848178 5 18273209807187143007
14950920 106 16986312665472059978
15163728 17 12757425008361025451
15183329 4 14851607640151181194
17492 89 18265054824281459347
17857418 61 18410573968420267366
18186145 218 17023741372510218405
19315092 285 17774435122058637371
20567600 70 18411134753963385394
20621476 91 18339062819319885010
20775530 9 17769379649431331959
21033648 29 13398368866786458163
21033650 10 16515672322049588573
21475661 188 9653928112002593491
23559900 14 18040718116607214764
249057 3 18338233761492730349
2637199 183 9079107852733190302
2838139 119 11241976979741457886
339767 52 18411416185690054570
392239 28 16200141102176585878
4280585 95 18334565837614664090
463206 1 18334583412505028826
5104073 3 17987809626026777843
613672 6 18187092711337505354
633830 44 17458906058839609253
76465 3 18411419505446014820
7808743 9 9150875179706176470
9709674 26 18115033037986513289

>  <PUBCHEM_SHAPE_MULTIPOLES>
482.17
12.26
3.59
1.61
9.65
0.98
0.39
-12.1
-0.95
2.77
-0.52
-0.72
0.16
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
976.495

>  <PUBCHEM_SHAPE_VOLUME>
280.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
