193527
 OpenBabel05082101313D

 36 37  0  0  1  0  0  0  0  0999 V2000
   -1.0648    0.3143    1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.2548   -1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    0.8431    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    2.5395   -1.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122   -1.7585   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972   -1.7324    1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    1.3116   -0.7667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0515    1.2774    0.7477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4195    0.9591   -1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    0.0265   -0.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7540    0.1079    0.0109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3790    2.5847    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    0.1964    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -1.4181   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    0.5702   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -1.3441    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -2.4284    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -2.3039   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807    0.5203   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.8692   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    2.4333    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    3.3480    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    2.9666    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -0.3463    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    1.2485    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.1379   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474    2.5825   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734    1.6548   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    0.3572    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347    0.1113   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -3.3762    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -2.1051    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -2.5935    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -2.0891   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -2.2501   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -3.3220   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7  4  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  6  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
193527

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
33
107
26
90
14
6
111
20
98
42
5
47
101
59
106
8
75
102
10
108
38
77
71
78
74
84
25
49
103
34
97
9
64
110
56
82
58
17
104
36
30
92
61
105
41
93
19
31
24
109
62
16
89
85
53
65
76
66
39
79
73
7
70
94
22
46
43
81
4
45
87
80
100
18
23
27
72
13
96
69
88
52
67
2
91
29
86
15
50
95
12
83
32
3
35
44
21
99
51
63
68
1
11
48
37
57
55
60
28
40
54

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.34
11 0.62
14 0.45
16 0.45
17 0.06
18 0.06
2 -0.56
27 0.4
3 -0.56
4 -0.68
5 -0.57
6 -0.57
7 0.56
8 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 1 7 8 9 10 rings
5 2 3 7 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0002F3F70000001A

>  <PUBCHEM_MMFF94_ENERGY>
45.7221

>  <PUBCHEM_FEATURE_SELFOVERLAP>
46.468

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18413395340626004563
11067466 332 17615972548549331955
12382932 28 18341889718583893218
12423570 1 11582438482753999289
12524768 44 18340477894182942311
13024252 1 14926509584332652100
13027679 85 18343861143001249072
13299463 15 18333449841844071788
144361 1 18191589644500015490
14817 1 8173182739890920657
15001771 113 18338812142625011210
15076042 46 18057045705117419962
15881359 60 17981295946886497063
16945 1 18259979401023602693
20511035 2 18271245031779970855
2334 1 17832985331581695517
23419403 2 16751762782700812926
23559900 14 18272373127106366856
2748010 2 18117267069530921109
427121 178 16193995734162480313
528886 8 17895472647493688529
54276843 12 18050604890519211824
568465 68 18049173451049989722
598444 67 18119251666750221359

>  <PUBCHEM_SHAPE_MULTIPOLES>
335.22
3.64
2.79
1.38
0.19
0.22
-0.02
1.3
0
-0.03
-0.21
-0.03
-0.3
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
713.541

>  <PUBCHEM_SHAPE_VOLUME>
189.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
