39985
 OpenBabel05082101303D

 36 37  0  0  1  0  0  0  0  0999 V2000
    4.5273   -2.2879   -1.0559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    2.8701    0.1865 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227   -0.6371    1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.6284   -0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    0.0862   -1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046    1.9538   -0.9685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020    0.6842    0.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2212   -0.8841    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -1.3848    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    1.6264    1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.6890   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -1.3266    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -0.9404   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -1.5778    1.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    1.0119   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -0.5817   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -0.7658   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    0.6420    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.3067   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    1.7142    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671    1.5466    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    0.2615   -2.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441    0.7417    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    2.6380    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    1.2963    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    1.7063    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.4914   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -1.4776    2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -0.8183   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -1.9251    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    0.8540    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8702    0.1773   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    2.6753    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    0.5398   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    1.0227   -2.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9168   -0.6876   -3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  1  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39985

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
115
167
168
103
109
143
7
185
148
169
188
63
152
154
111
119
190
35
165
144
53
69
120
156
48
140
56
46
193
71
192
17
180
99
182
122
184
44
10
74
76
38
189
164
96
82
125
23
158
135
146
40
49
116
159
39
157
177
187
57
127
21
153
172
50
166
129
149
155
170
59
60
162
110
94
181
163
108
173
147
70
43
22
66
175
54
134
174
100
20
28
62
145
83
98
15
118
72
178
161
73
112
160
130
13
102
61
183
2
45
136
101
41
75
138
133
106
9
18
47
12
142
64
114
117
25
31
11
30
19
34
97
126
65
171
88
139
4
124
131
24
77
37
176
95
90
137
32
150
86
42
87
81
29
26
151
14
179
27
3
107
84
8
128
105
52
191
58
121
104
186
16
123
33
113
132
5
68
85
51
36
6
93
91
141
78
89
92
80
55
79
67

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.66
16 0.08
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.17
5 -0.43
6 -0.57
7 0.34
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 6 acceptor
6 16 17 18 19 20 21 rings
6 8 9 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00009C31000000A7

>  <PUBCHEM_MMFF94_ENERGY>
89.8182

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040428889150939021
11089746 13 18261665996337356862
11543360 7 17774997990523821863
11595378 159 14779267492603795374
12403259 415 18041287590720934187
12616971 3 17489316243427970187
12670546 177 16415477168599316873
12769317 202 18201155576831372568
13103583 49 12973882598177381877
14123255 352 18261671566704217960
14178342 30 17023474182267804458
14251732 14 14979674463381060788
14251757 5 16629103576214723319
14347329 18 16733829657947196668
14848178 96 18410012169618425056
14957384 54 16805596005841997709
15081414 286 18337965562233707164
17349148 13 16343990174036479774
18186145 218 18334021561846593538
20645477 70 18130239185536880902
21033648 144 18409730668386191932
21033648 29 17530965757041987477
21033650 10 14692032248920580874
212916 134 16805316699950190211
23402539 116 15267347284237661962
23559900 14 17822300041971956718
2838139 119 18410851036359774501
312425 83 17345771684754735260
341906 21 16732701631962898669
4028521 119 18335137579265640537
474 4 18409449210636920448
4921388 177 14045745924178909109
5104073 3 18333740130283786682
57724786 102 18339378413005202184
59027123 10 17917434176893435219
633830 44 18270409290930910995
9981440 41 16805876304704492769

>  <PUBCHEM_SHAPE_MULTIPOLES>
433.01
12
2.45
1.69
3.6
0.75
-0.33
5.78
-3.75
3.18
0.15
-2.95
-0.12
0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
908.28

>  <PUBCHEM_SHAPE_VOLUME>
246

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
