24752885
 OpenBabel05082101323D

 45 45  0  0  1  0  0  0  0  0999 V2000
    0.3003   -0.6011   -0.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -0.1746    1.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    0.0962   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    0.2747   -1.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -0.5849    0.1408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9240    0.1043   -0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3407    0.2223    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    2.3578   -0.3009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7288    1.5575   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    1.6702    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -2.0172   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    3.7894    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -2.7209    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.0168   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.6651    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -1.4711    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -0.7091    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    0.5805    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.3080   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -0.6529    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    0.1155   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.2535   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141   -0.2110    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517    2.4036   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    1.6785    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    2.0172   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    1.6903    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    2.2192    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371   -2.5833   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    4.2897   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    4.3724    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    3.8122    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3137   -2.3484    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -2.6266    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -3.7914    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -1.5714   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -3.0556   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -1.5445   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -2.3742    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -1.8196   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884   -1.3628    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -0.4554    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    1.1074    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    1.2782    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -0.0830   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  1  0  0  0
  6  9  1  0  0  0  0
  6 21  1  6  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  6  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  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
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24752885

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
15 0.66
16 0.06
18 0.06
19 0.66
2 -0.57
3 -0.65
4 -0.57
45 0.5
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 11 13 14 hydrophobe
3 3 4 19 anion
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0179B2F50000002D

>  <PUBCHEM_MMFF94_ENERGY>
37.0607

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

>  <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 16483013738945292816
10906281 52 18120386359162442345
12173636 292 18195797475716038877
12186901 62 18201443549475897068
12553582 1 18266732674625191035
12714826 92 18060136565473796179
12788726 201 18336817633396931147
15669948 3 18410848837431165575
15842332 3 18041828507524042346
16945 1 18411694357767855689
1813 80 18056758969096286079
18186145 218 16877937226983580154
18785283 64 17330561938971053617
20449540 30 17822003216153791789
20645476 183 18051971424569147543
21524375 3 17836069088425835985
22094290 60 18343020033796380054
22112679 90 18268724977014878549
22620623 9 18060131055225629151
23402539 116 18334295396788394270
23493267 7 18059860506624730698
23557571 272 18272655653400194132
23558518 356 18187922820661773778
23559900 14 18200319814591469550
23566358 27 18041843879175552082
23598288 3 18336536119311976939
23598291 2 18115576038112549138
23598294 1 18410569600238073891
2748010 2 18054202578939394617
312423 11 18041552560186306218
474 4 17385451998855134148
6049 1 17561073748348554410
7097593 13 17754999926961744618
7615 1 17896020093010817106
81228 2 18266997541210502059

>  <PUBCHEM_SHAPE_MULTIPOLES>
367.53
7.69
3.11
1.38
9
1.89
-0.15
-0.79
-1.17
-4.49
0.05
0.71
-0.47
-0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
727.992

>  <PUBCHEM_SHAPE_VOLUME>
216.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
