175553
 OpenBabel05082101313D

 50 49  0  0  1  0  0  0  0  0999 V2000
    1.7198    3.7012    0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    0.4808   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.4683   -1.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -2.6526   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -0.8190    2.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    1.3234    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    2.5631    0.5637 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9234    0.9956    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -0.2469    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    2.5318   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784   -0.5958    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    1.4275   -1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790   -1.8502    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    1.4681   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -2.2134   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412   -2.4667   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    0.3716   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8808   -0.4899   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -1.7131    0.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8758   -1.3472    1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.4584    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    1.4812    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.7208    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.8475    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.8112   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -0.0732    2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -1.0965    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    2.4751   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    3.5032   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -0.7334   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    0.2518    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    1.5240   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.4482   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -2.6960    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -1.6977    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    2.4335   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.3260    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846   -3.1162    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -1.4133    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    3.7466    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -3.1818   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851   -1.5438   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254   -2.8836   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8600   -0.0201   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.7674   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -2.1911    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721   -0.6130    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -2.2351    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -2.2260    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643   -0.6009    3.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 40  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 49  1  0  0  0  0
  5 20  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  1  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  6  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175553

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
150
50
40
52
34
94
146
151
160
157
86
67
7
121
149
3
130
44
135
70
103
126
72
95
66
101
48
109
161
104
28
20
25
61
108
81
5
55
14
139
98
19
96
125
113
60
77
84
97
58
85
31
110
116
138
137
68
45
90
106
62
74
111
124
46
11
141
107
22
56
159
37
143
80
59
118
127
41
115
73
136
26
154
158
69
6
91
119
148
49
16
128
140
39
63
145
123
114
79
10
105
27
51
32
57
156
30
88
112
129
24
29
13
36
132
155
93
47
102
4
42
78
35
76
33
17
64
9
53
147
87
21
120
152
18
83
134
75
8
144
131
153
89
99
23
38
54
100
15
2
71
43
122
117
65
92
82
133
142

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
14 0.06
17 0.66
18 0.28
19 0.28
2 -0.43
20 0.28
3 -0.57
4 -0.68
40 0.4
49 0.4
5 -0.68
50 0.4
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
3 11 13 15 hydrophobe
3 6 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0002ADC100000096

>  <PUBCHEM_MMFF94_ENERGY>
18.9608

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.839

>  <PUBCHEM_SHAPE_FINGERPRINT>
11809386 21 18049152273404879890
12633257 1 16845287297520479629
13103583 49 16271916130405332580
13533116 47 18194679504851191545
13911882 115 17823975838841201712
13955234 65 18055063530857027720
14123256 34 18409170995846641246
14251732 14 17385447609419721594
14251740 57 18190173666860148325
14251764 30 18410857650994408798
14420673 8 18411418367559308191
14429114 114 9654760476728426943
14951699 99 12822714099640808818
15061688 2 9511458957221201996
193927 3 18409728439778427260
20621476 21 18341051814084308870
20693207 138 17458892838597845973
20765182 33 15051457055411595958
21095086 4 18410863152784835102
21196832 93 17895206544933411650
21401589 2 11743838075449375223
21682296 61 18410854391256733951
23559900 14 17822567322018288461
2748736 6 8934995958771234534
3089732 80 18409730642975817962
3459 39 10303519564707795398
393628 194 9295278469683524946
437815 12 18410013238748562994
53917941 68 11170211864349724912
5486654 36 18410013200067905897
56633871 153 18059567022756326911
7062679 13 18334005073825755794
7918774 8 18340773659011647438
8217 86 18334576820288683790
8863177 126 18336824290163820682
9981440 41 10087628347501727092

>  <PUBCHEM_SHAPE_MULTIPOLES>
382.24
16.74
3.57
1.64
12.27
1.56
0.06
-21.32
-0.36
1.64
0.19
-0.82
-0.28
2.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
712.501

>  <PUBCHEM_SHAPE_VOLUME>
238.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
