NMPC 971-Diosmin (5281613)
  -OEChem-12012313153D

 75 79  0     1  0  0  0  0  0999 V2000
    3.2702   -0.2044    0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204   -4.5733    0.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -2.2573    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -2.7511   -0.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2511   -0.5841   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    2.1119    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    2.0141   -0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -3.9102    1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -2.8513   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -4.2753   -2.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    1.9248    0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    6.0208   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    5.8230   -0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9148   -0.8560    0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -1.2319    1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -1.3829    0.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1073   -1.6220    0.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8634   -0.3987   -0.4751 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3727    0.8822    0.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8223   -2.9627    1.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6631   -3.3100    1.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3191   -3.0194   -0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9548   -4.3538   -1.0394 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8467    0.9714    0.1804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5440   -4.6350   -0.8637 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8247   -2.5431    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -6.0228   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    2.7337    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    2.0296    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0731    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    2.6683    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    4.7142   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    4.0060   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    4.6540   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    2.5350   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    3.8122   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    1.6439   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    0.6121    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    1.8290   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533   -0.2293    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845    0.9873   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241   -0.0417    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894   -2.0303   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -1.2563   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365   -1.8475    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782   -0.3129   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    0.9327    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -1.9702    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -3.4197    2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.1908   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -5.1548   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    1.0960   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -3.9056   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -2.6620    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -3.4684    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -6.1298   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -6.8006   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9898   -6.2158   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304   -2.5636   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5284   -1.4105   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562    2.8104   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -4.8032    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -2.9065   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055   -5.1686   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    0.9922    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    4.6160    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    4.2904   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    6.3585   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    0.4521    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    2.6048   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137    1.1365   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -1.6905    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8073   -2.5946   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526   -1.7618   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0325   -2.6613   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 59  1  0  0  0  0
  5 18  1  0  0  0  0
  5 60  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 61  1  0  0  0  0
  8 20  1  0  0  0  0
  8 62  1  0  0  0  0
  9 22  1  0  0  0  0
  9 63  1  0  0  0  0
 10 23  1  0  0  0  0
 10 64  1  0  0  0  0
 11 31  1  0  0  0  0
 11 35  1  0  0  0  0
 12 32  1  0  0  0  0
 12 68  1  0  0  0  0
 13 34  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 65  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 67  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 69  1  0  0  0  0
 39 41  2  0  0  0  0
 39 70  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
 43 73  1  0  0  0  0
 43 74  1  0  0  0  0
 43 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281613

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
230
22
147
93
227
55
149
113
72
152
128
206
52
181
182
252
143
50
64
238
176
69
221
95
272
100
70
124
276
253
269
250
6
111
186
201
121
171
118
188
184
116
80
53
130
35
278
82
75
190
174
47
92
195
203
163
177
266
108
169
103
44
40
16
54
11
166
31
99
76
4
175
256
273
10
96
101
271
132
204
122
85
170
209
148
260
214
24
223
219
136
241
59
212
137
110
87
27
34
119
199
259
194
202
3
160
215
5
144
263
155
197
30
240
73
13
81
205
133
173
49
178
187
220
129
208
26
107
146
198
74
183
90
159
232
84
135
2
254
15
162
20
237
139
145
257
67
98
154
123
161
14
105
164
12
141
45
225
18
131
138
17
192
66
242
140
102
234
127
19
150
57
61
265
231
151
236
36
65
43
222
68
25
60
255
106
91
239
211
109
218
156
9
264
71
112
48
78
104
97
7
167
261
114
157
244
246
274
179
83
229
153
8
217
32
126
180
185
158
251
270
172
79
77
275
117
200
21
63
37
120
134
258
28
189
58
115
279
165
88
168
94
125
249
142
213
224
248
46
226
216
262
41
33
233
62
89
29
191
247
268
243
235
210
207
56
86
193
228
39
245
38
267
51
23
196
277
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.16
12 -0.53
13 -0.57
14 -0.36
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.56
25 0.28
26 0.28
28 0.08
29 -0.15
3 -0.56
30 -0.15
31 0.08
32 0.08
33 0.09
34 0.47
35 0.05
36 -0.14
37 0.03
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 -0.15
42 0.08
43 0.28
5 -0.68
59 0.4
6 -0.36
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
67 0.15
68 0.45
69 0.15
7 -0.68
70 0.15
71 0.15
72 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 acceptor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 16 17 18 19 24 rings
6 11 31 33 34 35 36 rings
6 2 20 21 22 23 25 rings
6 28 29 30 31 32 33 rings
6 37 38 39 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0050974D00000001

> <PUBCHEM_MMFF94_ENERGY>
147.9017

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.12

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 296 17548696735266037238
11136131 41 17972592187725989826
11227688 84 18196357139924572821
11297010 23 18264750135829655461
11513181 2 17477496768718644732
13383661 66 17844259436445831862
1361 2 18337668719700117753
14068700 686 18267296535185421768
14143925 63 18410302397453382726
14394314 77 18410016490677460033
14415361 349 18055357091829121836
15001296 14 18118109510571115427
15320291 9 17401472144911349190
15320467 1 18410291432143223955
15483637 11 17833267897595903634
15538507 32 18338240465973791084
15781502 589 18338231562538566506
15927050 60 17905895030146920836
15961568 22 18339362955655546999
15968369 26 17688846680500382888
19319366 153 17822007618991539050
19611394 137 18115041804664365211
20028762 73 18343581862984772807
20764821 26 18265883842751885366
21133410 62 18042105631920642719
21792965 11 17467916264185953095
3882209 13 17476320244206253242
463206 1 18409732897854643480
50677037 204 18198889474021912094
5309563 4 18409446947564059065
9961470 85 18051126188349243385

> <PUBCHEM_SHAPE_MULTIPOLES>
796.88
13.67
9.89
1.21
1.31
0.35
0.01
-2.24
0.75
-0.95
3.16
0.7
-1.29
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1726.699

> <PUBCHEM_SHAPE_VOLUME>
430.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
