7010587
  -OEChem-12232223263D

 37 36  0     1  0  0  0  0  0999 V2000
   -0.2649    0.6600   -2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -2.8041    0.5034 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9182   -2.8197    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -1.2157    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.5997   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -0.3109   -0.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    2.4509   -0.7688 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.2091    0.3592    1.3653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    1.6052    2.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    1.0942   -0.2457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8149    0.2283   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.0150   -0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4106    0.4729   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.1264   -0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    0.7873    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    0.2948    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -2.3451   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685   -0.1418    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    1.2262    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    1.2671    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -0.7710    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    0.0731   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -1.2773   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    0.7720   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -0.6458   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.3891    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    0.9428    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    1.7500    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332    2.9531   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    3.0343   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905    2.4065   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    0.8214    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -0.5769    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504    1.2509    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0774   -0.1562    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    2.2276    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    1.2830    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
7010587

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.56
12 0.19
13 0.57
15 0.06
16 0.06
17 0.91
18 0.57
19 0.57
2 -0.9
26 0.37
29 0.45
3 -0.9
30 0.45
31 0.45
34 0.37
35 0.37
36 0.37
37 0.37
4 -0.57
5 -0.57
6 -0.73
7 -0.85
8 -0.8
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
1 9 donor
3 2 3 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
006AF91B00000001

> <PUBCHEM_MMFF94_ENERGY>
29.6697

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
12596602 18 17846789503291199355
12892183 10 18339931416040842317
12895836 83 15338547362396007008
13083527 12 16443347593598370716
14178342 30 17823414886063053109
14252887 29 18041006107069866883
14341114 328 17988927760421707027
14429115 67 15502363492111673576
146900 427 18131632287710872609
14787075 74 18200590422857867569
14863182 85 18188507816518613159
15099037 51 9583523118063295045
15183329 4 9439414522809704913
15880784 105 18131358488305333003
17834072 8 10015866474804221145
18785283 64 18335415734960794050
20671657 53 15791740711090120189
20681677 274 18119805807445708370
21069387 34 12252184034914389844
21401589 2 17771882073740146504
21673915 165 18410012161039202211
22079108 93 18200870781206189976
22224240 67 18337950194228227352
23253445 4 18412266138464356809
23557571 272 17531247193042200221
23559900 14 18044657499096584821
3286 77 18191308165550389806
350125 39 18408887309278401318
427121 178 18412263952299518930
4340502 62 18413390951148309834
465052 167 17167864192410383600
474229 33 18334856164218076838
5104073 3 18264491681091160769
5207 123 11314296227291881384
59755656 520 18272644697492620606
6442390 28 18342174518277052654
6913067 236 18114730612296333557

> <PUBCHEM_SHAPE_MULTIPOLES>
341.74
11.93
2.46
1.34
10.48
1.57
-0.11
-3.46
6.14
-2.41
0.25
-0.37
-0.55
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.279

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$