6436491
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
    3.9957    0.5807   -0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    0.6149    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -0.3544    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    2.1041    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   -1.8246    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    3.0244    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -2.2757   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697    2.7098   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -1.5395   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -1.4985    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -0.7865   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.7454    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -0.0093    0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    0.4837   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    0.4352    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -0.2075   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715   -0.1135    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    2.3445    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    2.3109   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -2.0017    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -2.4419    0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    2.9270    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    4.0644    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -3.3526   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -2.1172   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    1.7608   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    3.4861   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    2.6802   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -1.0658   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -2.0097    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -0.2788   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254   -1.2602    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -0.6812    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    0.7868    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -0.1180   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  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 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436491

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.15
11 -0.15
12 -0.29
13 0.42
29 0.15
30 0.15
31 0.15
32 0.15
35 0.4
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062368B0000008A

>  <PUBCHEM_MMFF94_ENERGY>
16.3702

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18052253187709898999
20605781 55 17834954179055350305
21249577 28 18263652920996181388
21524375 3 17910380706833053755
220403 375 17761483699901766435
22959321 28 18335147487781533866
22959321 45 18411990151891179258
2306618 200 17822833334600920078
23402539 116 18271229582872628839
2748010 2 18051993423956198695
3524813 1 18131622392085130344
44154327 71 18193285100141618173
5282940 2 17757001360257549180
59345606 92 18336270144766697365
9925002 15 16837958129277548734

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.74
3.44
0.95
6.53
2.39
-0.09
-0.44
1.16
-2.56
-0.6
0.11
-0.02
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.075

>  <PUBCHEM_SHAPE_VOLUME>
164.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
