7662
 OpenBabel05082101303D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.1113   -0.9999   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -0.5777    1.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -1.4424    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -0.8203   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.0392   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    0.7289   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804   -0.1890   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -0.3467    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    1.7131   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    1.4466    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -0.9503   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    1.1434    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -0.3663    0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    1.7273    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651    0.9724    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -2.2265    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.6765    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0597   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -1.5827   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -2.5493    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -2.7862   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.2315   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    2.5275   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    2.1520   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    1.2254   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496    2.1956   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    0.7382    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    1.9546    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -1.9943   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    1.7389    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520   -0.9542    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126    2.7696    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    1.4271    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7662

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.14
5 0.28
6 0.06
7 -0.14
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 6 9 10 hydrophobe
6 7 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001DEE00000002

>  <PUBCHEM_MMFF94_ENERGY>
25.3396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16370730326841056272
10498660 4 18272933795382465513
11715629 250 18411136900824294735
12173636 292 17988073384305505703
122479 349 18335706086906950690
12346645 44 18411418401713538943
12633257 1 16877940585653163392
13897977 58 18342741832048654269
14251764 18 18335414687173052418
14252887 29 12612753502093529950
14289901 80 18411139108849357147
14415576 193 18271248226824357854
14787075 74 18189901001436836131
15196674 1 18412545396631177268
15536298 74 18342182128605205934
15775835 57 18343303669152034180
17834072 32 18052543162759587617
1798214 55 18413108368339022940
18186145 218 18334576798107329502
19050596 39 18408602535339227595
19107657 9 18335426793931687396
20233049 118 18272649078259198168
20374829 77 9799419905657609892
20671657 1 18337392643455450518
21503847 285 18335988554110582582
21524375 3 18335419105914028902
21652331 79 18411982455552683049
21665062 11 17967531268640853572
22854114 59 17967814946444988191
23403322 49 8070026670874240849
23557571 272 17346035692093898943
23559900 14 18126003758992807543
2637199 183 18335434482118163606
2916195 48 17845363513824193376
38570 142 17387717100757821884
474 4 18187650227449908332
4921388 177 14907604744993374141
5104073 3 18336552612366027203
537710 114 18343586230998349857
6333272 397 18334017202475932347
633830 44 18412265004091928575
76465 3 12540993935925968657
7808743 9 18198056087706532408
94968 8 9727631709364569116
960060 61 11455888074562273504
9882013 296 18186239532746539301

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.81
1.98
0.95
0.05
0.04
0.05
4.31
1.25
0.48
-0.03
0.58
0.06
-0.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.807

>  <PUBCHEM_SHAPE_VOLUME>
174.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
