10
  -OEChem-05042419463D

 57 59  0     1  0  0  0  0  0999 V2000
   -0.5676    1.1273   -1.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6851   -2.9381   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -3.3586   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -0.9187    2.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -0.3316    2.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    2.8641   -1.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591    1.0038   -2.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    0.6922   -0.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046    2.3582    0.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -1.9429    0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    3.4731    1.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282    2.8547   -0.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.4073    0.6373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    4.6036    1.2684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755    0.3125   -0.4018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1617    1.5442    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -0.8085    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    1.6993   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    2.5215    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -2.0644    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965    1.8641   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570   -2.9408   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506    3.6064    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -1.4951    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -2.7387   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -1.3733    0.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5226   -2.2907   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.6300   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -1.6109    1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -2.8547   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -2.4105   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.8560   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -0.8067    2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325    1.5405   -1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045   -0.0570   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852    2.1640   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889    1.2497    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -1.1147    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.4517    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    0.1094   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    3.0033    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    4.0746    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -3.8053   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.9983    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -3.1477   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -2.4137    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8565   -0.7168   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -1.1370   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -1.1910    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -3.3752   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -0.6105    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.9652   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    1.3881    0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    5.1748    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    4.7988    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160   -0.5662    3.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481    3.3155   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
  4 56  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  6 57  1  0  0  0  0
  7 34  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 40  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 41  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  2  0  0  0  0
 13 26  1  0  0  0  0
 13 31  1  0  0  0  0
 13 51  1  0  0  0  0
 14 23  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 43  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 33  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 32 34  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
175
223
182
19
167
151
227
126
194
230
196
224
244
213
115
65
139
49
235
204
197
75
52
192
25
41
219
117
202
187
142
36
237
57
169
37
173
50
216
104
168
101
76
40
149
5
83
193
238
232
89
203
228
152
22
79
245
162
176
29
131
128
188
205
177
31
241
226
119
164
189
95
243
13
111
3
160
72
78
140
170
26
68
113
218
236
18
247
134
20
15
215
9
132
54
108
249
199
59
222
195
138
158
130
144
87
105
221
225
98
116
198
159
156
8
211
44
11
172
61
180
70
97
82
153
234
88
220
55
48
233
66
63
181
200
171
136
84
201
93
207
107
92
30
179
32
125
141
10
45
231
102
33
212
250
165
90
178
143
240
229
6
157
186
123
183
1
69
114
163
43
146
242
124
118
91
53
127
17
80
106
14
4
99
148
208
214
239
12
16
166
67
145
155
85
56
7
100
147
103
210
27
122
109
110
34
133
154
209
58
35
74
28
248
96
39
71
121
112
42
86
150
174
206
184
129
217
137
64
62
38
73
246
81
135
185
51
77
60
161
46
47
94
21
23
24
191
190
120

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 -0.48
11 -0.55
12 -0.66
13 -0.73
14 -0.85
15 0.37
16 0.37
17 0.3
18 0.11
19 0.2
2 -0.57
20 0.12
21 0.77
22 0.57
23 0.55
24 -0.15
25 -0.15
26 0.36
27 0.09
29 -0.15
3 -0.57
30 -0.15
31 0.54
32 0.06
33 0.66
34 0.66
4 -0.65
40 0.4
41 0.4
42 0.4
43 0.06
44 0.15
45 0.15
49 0.15
5 -0.57
50 0.15
51 0.37
54 0.4
55 0.4
56 0.5
57 0.5
6 -0.65
7 -0.57
8 -0.87
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
3 4 5 33 anion
3 6 7 34 anion
6 11 12 18 19 21 23 rings
6 20 24 25 27 29 30 rings
6 8 9 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0000000A00000002

> <PUBCHEM_MMFF94_ENERGY>
103.0444

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.81

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18410864269860681334
11513181 2 18271258131130115822
12788726 201 18336833086541458522
12978246 48 18192429676048187064
13383668 262 15505740320365531499
13642711 20 16844992538463182346
14117953 113 17901659367764366012
14363568 33 17977400652114413321
14840074 17 17968673643536082261
15001296 14 18334862740193296108
15297060 5 18129401340285298736
20764821 26 18268976722186047912
21623110 236 18261680285535217341
23559900 14 18197780999140917342
24941158 1 16128093481543382216
392239 28 18409727318475218537
45266715 3 17189806278551184749
469060 322 17386276597994909175
5895379 119 18338519617551853802
6287921 2 17836933304232653500
6608658 132 18340768264074080655
6700243 42 17771646790931430998

> <PUBCHEM_SHAPE_MULTIPOLES>
623.75
12.51
5.26
1.86
9.21
2.87
0.29
-0.46
-0.84
-3.17
0
3.56
0.5
-3.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1327.833

> <PUBCHEM_SHAPE_VOLUME>
341.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$