6434672
 OpenBabel05082101313D

 37 36  0  0  1  0  0  0  0  0999 V2000
    2.4513    1.0388   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -0.5515    0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.0339    0.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0550    0.7072   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -0.2468    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -0.6077    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.4907    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -1.0349   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -0.0135    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    0.7994    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.4664    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    0.6004    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -2.3321   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654    0.8273   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    1.7550   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    1.1752   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    1.5419    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.7085    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -1.0338   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    0.1668    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.0881    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -1.3700    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    1.5496   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -0.7005   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    0.4088    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    1.8300    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -1.9426   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424   -1.5566    1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -2.0470    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -2.7829    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.9969   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765    1.4340   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354   -0.1801   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824    1.2598   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    2.4978    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    2.1973   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077    1.3994    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6434672

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
123
41
105
8
99
129
153
132
104
114
24
101
71
53
88
51
144
141
158
117
57
86
85
127
133
50
149
15
30
16
47
38
65
130
64
27
63
44
131
156
81
76
135
96
118
70
125
92
22
160
32
152
62
108
82
107
80
157
151
102
69
39
37
91
67
55
148
19
78
84
134
95
35
23
89
25
115
124
143
137
128
4
98
29
146
2
79
122
94
45
6
20
109
116
113
112
54
73
87
97
36
74
40
52
154
93
42
31
110
48
61
155
83
17
68
13
10
120
147
9
59
33
34
77
21
11
100
138
7
72
66
90
12
43
58
18
75
150
140
139
145
142
159
103
60
56
5
26
106
14
46
111
28
136
49
1
119
121
126

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 0.14
12 0.66
13 -0.3
15 0.06
2 -0.57
23 0.15
24 0.15
3 0.42
30 0.15
31 0.15
5 0.14
7 -0.29
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00622F7000000029

>  <PUBCHEM_MMFF94_ENERGY>
31.8219

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113897170104024797
10366900 7 17704068508479956635
11471102 20 18272370862714064028
12500047 106 18272085024446446847
12616999 72 17847059965117083855
12932764 1 16630518506135341305
13675066 3 16370725907530653457
14251718 22 15626216940378057405
14252887 29 18334870393613384363
15375358 24 18408888429963827875
17834072 33 18131345341304535709
18186145 218 18041569044512880755
200 152 17704069595259766761
20279233 1 18409454670015191619
20645477 56 18259704489484900965
20645477 70 18059013874297972631
21054139 6 17774425196431551271
21709351 56 18262234538011079037
22485316 2 18113335310650141195
23402539 116 18113893896558100045
23402655 69 18202002127189599229
23532345 1 18342742896715273031
23557571 272 17604148116841118149
23559900 14 18410578344770525674
300161 21 17968087634361716337
3060560 45 18202286918234575092
33824 294 18412829053541256998
3545911 37 18410579487616552025
4047638 21 18334861623548687048
4072396 5 18341037554692224234
42630746 31 18059857234429480446
449060 50 18411987970438150349
5104073 3 18334577962085470561
58051976 378 18272091586686717021
81539 233 18412267242096794334
9999458 23 18334014987153743446

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
11.23
1.68
1
8.6
0.63
0.02
-4.11
-0.91
-1.17
-0.31
0.2
0.24
0.71

>  <PUBCHEM_SHAPE_SELFOVERLAP>
568.018

>  <PUBCHEM_SHAPE_VOLUME>
182

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
