168115
 OpenBabel05082101313D

 59 59  0  0  1  0  0  0  0  0999 V2000
   -0.5773   -1.0208   -1.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    1.7442   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -1.3328   -0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147   -2.2545    2.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -2.8543   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -2.2217   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -2.0182   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -0.8624   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -1.7373    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.1875   -1.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7651   -0.8430    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    1.1791   -1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    0.5193    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    1.8455   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    1.4413    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    2.6826   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    2.7703    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9361    2.7877    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    1.4302    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    0.6543   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    0.9676    2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288   -0.5842    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -0.2707    2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216   -1.0467    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -0.7879   -1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -3.8442   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045   -3.0147   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -2.9023   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -2.1203    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -2.5556   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5537   -1.0868   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -0.1827   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824   -1.0093   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -1.2551    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -2.6909    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.0876    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -1.3606    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -0.6982    2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    1.8484   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425    1.0791   -2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    1.0128    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    0.3855   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653    0.9461    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624    1.6094    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    2.2469    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    3.6846   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    3.2310   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416    3.4466    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -1.1065   -2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938    3.3278    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6603   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7446    3.4048    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    1.0754   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    1.5620    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -0.6193    3.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -2.4081    2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6629   -1.5202   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -0.6546   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897    0.1317   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 49  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 56  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  1  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  2  0  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
168115

>  <PUBCHEM_CONFORMER_RMSD>
1.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.28
12 0.06
14 0.45
16 0.06
17 0.14
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
25 0.28
3 -0.36
4 -0.53
49 0.4
53 0.15
54 0.15
55 0.15
56 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
6 19 20 21 22 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
000290B300000038

>  <PUBCHEM_MMFF94_ENERGY>
45.1555

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

>  <PUBCHEM_SHAPE_FINGERPRINT>
10842051 180 18129936909468682886
11135609 201 17916006028250051944
11370993 144 17412760410024359727
12373685 5 14129059249158140662
12523318 42 17604148134120966568
12596602 18 17561081397643330970
12712778 12 16588306124299005954
13383668 40 18263926704440455929
13828863 39 17489593359381919872
13944108 23 10299932927492284043
13994607 96 15769201744669551483
14508693 111 16734702825278865762
14848178 5 16298676010037313842
14950920 106 17559117558202069074
15003188 33 10447919599510253378
15052358 14 9439414501556219850
15183329 4 8862940576704208762
15684389 69 18058443390818842030
17349148 13 15575296289258533234
18470217 77 17385992937238970700
19311894 1 7925907067741154143
19377110 9 18273207617238794268
20621476 91 17822013120733504490
20775530 9 17100633540592539187
21304303 282 15793958296856774453
21458453 9 18198620128407496322
21792965 131 16895121803177358405
3459 110 18201435835656721632
3459 83 10737278039846761028
437795 139 15648190761489007074
4394409 98 9655306921565563560
444735 79 18336552728372510714
5364581 5 18410013226075235688
6443934 186 17967821578729269436

>  <PUBCHEM_SHAPE_MULTIPOLES>
491.01
15.97
3.32
2.32
23.16
0.62
0.4
1.07
6.99
2.78
-0.35
-2.52
-0.17
1.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
966.752

>  <PUBCHEM_SHAPE_VOLUME>
293.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
