19900870
  -OEChem-06042102493D

 53 52  0     1  0  0  0  0  0999 V2000
   -1.1948    4.0284    1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239   -4.7192    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9694   -3.2164    1.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8392    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    2.5817    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    1.2379    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229    3.2939    0.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6958    0.5266   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.1039    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    2.3799   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310   -0.7870   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    3.1217   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552   -1.3886    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9655   -2.1007   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836    2.2065   -1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663   -2.7290   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    1.1460   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515   -0.1693   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647   -1.1825   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -2.4938   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485   -3.4715    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.0358   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    2.5310   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    1.8838    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    3.3218    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486    2.0303    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    0.5288    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    4.0294   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    1.2436   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.2515   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -0.8359    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584    0.6706    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    1.6356    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    1.8357   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1576   -0.0601   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809   -1.5754   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    3.6227   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    3.9084   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168   -0.5967    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285   -2.0998    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -1.3892   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039   -2.8828   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    2.8179   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.7578   -2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    4.6641    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8502   -3.4710    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7677   -1.9695    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044   -3.2316   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    1.4942    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -0.5087   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880   -0.8343    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -2.8670   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -5.4102    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 45  1  0  0  0  0
  2 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  2  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19900870

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
131
121
42
233
93
134
145
11
25
156
41
209
208
173
56
54
81
136
170
101
160
148
177
97
147
60
191
223
213
129
168
158
227
12
87
152
197
140
172
8
104
66
53
89
13
190
149
57
167
61
157
74
17
10
186
23
69
73
79
30
219
214
135
88
229
7
138
71
36
5
225
16
144
193
22
203
205
212
236
123
151
18
171
49
64
155
52
55
37
126
65
67
230
91
59
234
163
232
108
28
198
80
222
31
107
109
77
119
182
206
220
20
29
226
24
187
202
139
115
125
200
165
166
128
238
1
114
175
211
169
78
120
124
32
133
216
70
179
98
137
39
192
231
181
201
4
143
102
116
207
85
221
153
19
95
217
184
75
146
43
154
183
117
106
127
130
33
237
178
218
176
46
92
63
150
86
195
122
224
113
112
82
103
6
111
180
215
21
99
174
58
204
3
15
83
96
142
26
159
105
164
84
48
51
189
35
62
162
9
228
27
90
94
194
40
76
47
132
44
196
210
100
199
188
161
72
45
68
141
34
50
110
235
14
38
185
118

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
15 0.14
17 -0.29
18 -0.15
19 -0.15
2 -0.65
20 -0.14
21 0.71
3 -0.57
45 0.4
49 0.15
50 0.15
51 0.15
52 0.15
53 0.5
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 21 anion
4 10 12 15 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
012FA9C600000002

> <PUBCHEM_MMFF94_ENERGY>
11.6098

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 31 17972334072944812811
117089 54 18337674221136907767
11756154 5 18341322345352298534
12717326 120 18336253601686966426
14251764 30 18337954622619045191
14420673 8 18411136953155166725
14647877 103 10447922893744660682
20621476 21 18411135861394820464
21095086 4 18263086664029036811
21196832 93 18410294727243087134
21307412 95 18335968840859586789
21360442 43 18265333894060413188
21796203 349 17203048590601679616
229767 8 18265336281677582147
23379529 103 18264202694253597961
23424784 1240 18267297819079787777
23466295 7 18410574007439398537
23569914 2 14258305630060803395
437795 150 18336268951235644822
445580 160 18341890749887539438
484985 159 18340208497319205385
484989 97 18413389835501090258
5047190 19 18337399253710487742
6327066 14 8862949363669226417
9980921 52 17411882261692230463
999808 66 17988357071269748548

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
23.14
6.21
1.19
51.64
3.17
-0.04
33.24
3.32
-11.09
-1.71
-1.03
-0.49
3.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.903

> <PUBCHEM_SHAPE_VOLUME>
258

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
