131752323
  -OEChem-09042109053D

 59 62  0     1  0  0  0  0  0999 V2000
    2.2317   -0.7481   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -1.2371   -1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -4.0912    1.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -4.0034   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -2.8506    1.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.0963    2.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    1.3938   -0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    0.7780    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -2.5993   -1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -2.6826   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2967    1.4267    1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -1.2826    0.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    3.7721    1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    4.0610   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985   -3.5310    0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0125   -2.9919   -0.9339 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9160   -2.4019    0.5823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2865   -1.7402   -0.4293 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1011   -1.1837    1.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9880    0.0001    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -0.5931   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    0.7225   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632   -1.3995   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -0.6787   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    0.6863   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039    1.5976   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402   -1.3480   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    1.3921    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    2.2813    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3369   -0.6399    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307    0.7274    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.7425   -2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    3.1098   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    2.5713   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    3.2549   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041    2.8200    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    3.5692    2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -4.3549   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -2.7336   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -2.1219   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -2.0033    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -1.3555    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -3.3927    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -4.7738   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -3.6307    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    0.8692    2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797    2.4519    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    2.1274    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    1.2241   -3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.6762   -3.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -3.0619   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1591   -0.6340    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0518    3.2160    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524    2.9984    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    3.3601    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    4.0377   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    4.1711    3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    2.5263    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    3.9326    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  4 16  1  0  0  0  0
  4 44  1  0  0  0  0
  5 17  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  1  0  0  0  0
  6 46  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  2  0  0  0  0
  9 23  2  0  0  0  0
 10 27  1  0  0  0  0
 10 51  1  0  0  0  0
 11 31  1  0  0  0  0
 11 36  1  0  0  0  0
 12 30  1  0  0  0  0
 12 52  1  0  0  0  0
 13 33  1  0  0  0  0
 13 37  1  0  0  0  0
 14 35  1  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 47  1  0  0  0  0
 29 33  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 32 34  2  0  0  0  0
 32 49  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 50  1  0  0  0  0
 36 53  1  0  0  0  0
 36 54  1  0  0  0  0
 36 55  1  0  0  0  0
 37 57  1  0  0  0  0
 37 58  1  0  0  0  0
 37 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752323

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.56
10 -0.53
11 -0.36
12 -0.53
13 -0.36
14 -0.53
15 0.28
16 0.28
17 0.28
18 0.56
19 0.34
2 -0.36
20 0.66
21 0.09
22 0.05
23 0.47
24 0.09
25 0.08
26 0.03
27 0.08
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.08
32 -0.15
33 0.08
34 -0.15
35 0.08
36 0.28
37 0.28
4 -0.68
43 0.4
44 0.4
45 0.4
46 0.5
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
52 0.45
56 0.45
6 -0.65
7 -0.16
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 6 8 20 anion
6 1 15 16 17 18 19 rings
6 24 25 27 28 30 31 rings
6 26 29 32 33 34 35 rings
6 7 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
58

> <PUBCHEM_CONFORMER_ID>
07DA618300000002

> <PUBCHEM_MMFF94_ENERGY>
131.9614

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10653451 467 17760638171260583109
10674148 151 18198916975879871756
10838868 217 18049155563224085589
11007060 377 17618524498127167124
11578080 2 12966587300157044467
11963148 33 17830458637473358619
12107183 9 18265619771700518385
12156800 1 15910829794710022320
12422481 6 18336544924385408349
13140716 1 18266735972848195022
13383668 362 18410855478062711051
13540713 5 18342178891054628087
13785724 45 18122917421009972046
14190465 44 18411705371077158185
14739800 52 18129381656498076497
14790565 3 18194690499361373100
14955137 171 18342461430813728844
15250474 111 18340203111377254095
15927050 60 18050294957827897694
15950262 2 16126947824654830392
17980427 23 17916571047807978303
1813 80 17822293427015088543
1979834 28 18272084955357854522
20600515 1 17907300957346492197
20642791 178 18335705013513331852
20642791 268 18412539894841400999
20739085 24 18340205189851430814
21033648 29 17559657452961040763
21421861 104 18334867094910118188
21792934 111 18338525141418387017
21859007 373 17751351786858669165
23366157 5 18187940494583312069
23559900 14 17916043290779878167
3117164 225 18340207389174977185
3380486 145 18048561908205690748
3493558 16 17629203710805893585
44802255 64 12749796734822808218
57527585 103 17113527122666667220
6287921 2 18267008626436982674
6371009 1 18054230934989430809
7097593 13 18411131416146133647
9896288 288 17833278888596692072

> <PUBCHEM_SHAPE_MULTIPOLES>
679.27
11.86
5.59
1.86
18.91
0.19
-0.14
-0.01
-6.41
-6.32
0.04
-1.92
1.14
-2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1494.29

> <PUBCHEM_SHAPE_VOLUME>
362.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$