40645509
  -OEChem-04232402533D

 69 73  0     1  0  0  0  0  0999 V2000
    3.9884    1.7119   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.7845    0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -2.4988    0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -4.6053    0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    3.1776   -0.4617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.2700   -0.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -0.5484   -1.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    0.0611   -0.5041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -1.6870   -1.8275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -1.8539   -1.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    4.3200    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    5.6333   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    4.4032    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    5.8835    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    5.0600    1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    0.9312   -1.2648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7916    1.9522   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.0560   -2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0812    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -0.2128   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    0.6272   -3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -1.1940    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.0148   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -1.1492    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -2.4231    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859   -2.3467    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -3.5496    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -3.6214    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   -3.9323    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -0.7937   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434   -0.6241   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6385   -1.5636   -0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    0.4805    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2004   -0.2936    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9169   -1.3983    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2054    0.6458    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5672   -0.1170    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    4.2535   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    5.6143   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    6.4431   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    5.0524    1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    3.4331    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    5.5565    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    6.9495    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    5.6782    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    4.2948    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.2644   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    1.4603   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.6172   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8025   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.0081    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    0.9405    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.2075   -3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539    1.2960   -3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.1251   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.0841   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -0.4692   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368   -0.2223    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -2.4666    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -4.5709    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0913   -4.1709    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981   -4.3063   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -2.4347   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761    1.2319    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6833   -2.1379   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    1.5095    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6329   -0.6060    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8107    0.9440    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3290   -0.5466    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 47  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  2  0  0  0  0
 25 59  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  0  0  0  0
 32 63  1  0  0  0  0
 33 36  2  0  0  0  0
 33 64  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40645509

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.23
11 0.3
16 0.36
17 0.57
19 0.44
2 -0.57
20 0.57
22 -0.14
23 0.32
24 -0.15
25 -0.15
26 0.08
27 0.08
28 -0.15
29 0.56
3 -0.36
30 0.46
31 0.05
32 -0.15
33 -0.15
34 -0.14
35 -0.15
36 -0.15
37 0.14
4 -0.36
47 0.37
5 -0.73
58 0.15
59 0.15
6 -0.66
60 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 0.58
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
3 8 10 30 cation
5 11 12 13 14 15 rings
5 3 4 26 27 29 rings
5 7 8 9 10 30 rings
6 22 24 25 26 27 28 rings
6 31 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
026C338500000001

> <PUBCHEM_MMFF94_ENERGY>
92.7122

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.053

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 18270407203798611032
11115154 58 18263365793668234649
11331351 85 18200307698303896550
11763715 3 18267030449524223892
12522641 24 18408323315452326123
13008946 170 18336821013008997525
13165053 371 18343014506733172800
13533116 47 18260831510024701951
13673619 4 17749389209335379783
13835254 42 18194114124057024658
13955234 65 18336255855436623906
14114211 68 17970363700388021700
14395042 70 18271805782900450664
14849402 71 18411136969612479481
15392192 104 17169284839391519975
16992779 147 18267590289695243241
19301679 30 18051695443326048854
19302320 297 18270695152109039705
21049683 271 18114185207722114502
21344244 78 18340757170558547192
21716022 299 18115040610646586980
21987483 16 18194405714094011915
22033318 11 18128837269678003105
376196 1 17482554492126364452
44280117 145 17762056542089179926
4516262 110 18120642785467617197
46194498 28 17022903436938282270
5912855 24 18124027099564673527
5951187 136 18199759209331664532
6058803 2 17843102956445864239
6703917 75 17470734771928883908
86090 222 17240198833297975059
9962374 69 18337096948063783327

> <PUBCHEM_SHAPE_MULTIPOLES>
708.08
20.24
7.32
1.91
58.48
11.07
1.26
-15.54
-6.6
-17.89
-3.57
-0.93
0.42
-2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1525.719

> <PUBCHEM_SHAPE_VOLUME>
390.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$