637195
 OpenBabel05082101313D

 66 65  0  0  1  0  0  0  0  0999 V2000
    5.2897   -1.5960   -0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -3.7085   -0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -0.1845   -0.8479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7969   -0.1734   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    2.7128   -1.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4300    0.4964   -1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    1.9833   -1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806   -0.7916   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    2.3035    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -0.6425    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437   -1.1983   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -0.8755    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    2.9515    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    4.2257   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268   -1.0487    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    2.4776    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7822    0.4121    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176   -1.8719    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.9896    1.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.5214    3.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259    0.1823    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -1.2889    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189   -2.8480   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158   -3.0285   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746    0.8560   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    0.3326   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.2066   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    2.4418   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.0504   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    0.4116   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    2.4863   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    2.1125   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.2980   -2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701   -1.8535   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    2.5660    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    1.2142    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907   -1.1805    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1385    0.4169    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7962   -0.6937   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3451   -2.2605   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.8414    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.3871    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -1.9255    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    4.0405    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885    2.7427   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124    4.7830   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    4.4924   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    4.5722   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4579   -1.4448    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    2.8009    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    3.0165    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9757    1.0144    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6592    0.4926    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9349    0.8522    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0640   -1.8469    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0301   -2.9190    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -1.4891    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    1.0508    3.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    0.7229    3.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -0.5496    3.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    0.6209   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -1.6003    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -1.8157    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -2.2971   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2521   -4.0321   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2874   -2.9202   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  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  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  6  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 49  1  0  0  0  0
 16 19  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637195

>  <PUBCHEM_CONFORMER_RMSD>
1.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
150
42
90
40
69
13
110
122
114
5
16
117
127
146
24
145
102
137
124
96
71
95
140
92
98
113
47
80
31
39
26
93
83
119
85
62
43
30
118
135
88
55
89
49
148
57
74
82
125
105
23
32
2
7
129
141
56
28
46
133
131
37
138
44
50
72
70
19
52
109
81
128
100
84
33
107
99
147
8
76
38
78
64
132
91
121
126
35
18
134
17
67
66
20
115
14
59
139
103
45
94
111
25
97
3
29
112
144
53
101
65
6
86
87
15
11
108
75
36
104
48
79
54
21
4
116
120
58
61
51
41
63
27
149
142
130
123
143
12
136
68
106
73
77
9
10
34
60

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
16 0.14
19 -0.28
2 -0.57
20 0.14
21 -0.29
22 0.42
23 0.66
24 0.06
61 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 20 hydrophobe
3 15 17 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0009B90B00000096

>  <PUBCHEM_MMFF94_ENERGY>
28.8888

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 18272374170350825223
10883706 89 18339089207725396057
12422481 6 18272645745438624325
12661589 4 16371864022562194507
12717326 135 9943224001538450154
12778500 126 17275103950934185026
13533116 47 18272087235752984001
13673619 4 18342176610184530478
13773456 22 18342463604362969646
13785724 45 18408608054324990429
14251764 30 18261392200287515266
14289278 72 17416705560671171413
15350500 185 10054692975313929198
1979834 28 18266446775900373728
20578428 11 15792303733340431133
20775530 9 18128520593201873286
21049683 118 12823292399153446124
21304303 282 9870877157815925388
22864921 267 18411143541582310155
2748736 6 15267066982409392385
3737641 26 18129931309738774596
394071 54 18263070175327502721
57091435 61 14332862533838375473
6679774 75 16459928993470926081
7987 15 18056456410736951612
86090 222 17894907447004038715
9980921 177 18271822190123251441

>  <PUBCHEM_SHAPE_MULTIPOLES>
482.17
19.84
4.42
2.49
33.55
1.18
-1.1
-19.02
-8.31
-8.83
1.84
-1.33
0.49
3.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
897.597

>  <PUBCHEM_SHAPE_VOLUME>
302.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
