69689586
  -OEChem-04232414133D

 75 78  0     0  0  0  0  0  0999 V2000
    6.0702    1.4507   -1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1646    1.8416   -1.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705    0.3627    0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    0.7893   -0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   -1.7284   -1.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223    0.0642    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -0.5487   -1.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -2.2772    0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -2.8218    1.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    0.0499   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424   -0.9731   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    1.1718   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.6725   -1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263   -0.3383    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    1.8013   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    0.6072    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    0.8050   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    1.5302   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.1880    1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -3.0676   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -1.5091   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    2.0341    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    0.6917    2.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.6148    2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   -0.4992   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6417    0.0384    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -1.8919   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    1.1390    2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.3325   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -2.0350    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371   -1.0730    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075    0.6396   -1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150   -0.8382    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797    0.8790   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8343    0.1395    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458    3.1617   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1519   -0.3932    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952   -1.7838    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -1.4394   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    0.7483   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    1.9573   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.0902   -2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.0253   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    0.0436    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -1.1218    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    2.5854   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    2.2761    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587    1.8835   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -0.5728    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -3.1266   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -3.7942   -1.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -3.3793   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    2.7535    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    0.3534    3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    2.0035    2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0928    0.1354   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413   -0.5381    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466    0.2238    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724   -0.9488    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -2.3182   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -1.8733   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987   -2.5598   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5233    1.1455    3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    2.1222    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5804    1.0099    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    1.2286   -2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3987   -1.4057    1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -3.5232    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -2.3856    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    3.1791    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264    3.5375   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7330    3.8123   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0693   -0.0981    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9889   -1.4638    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2690   -0.1852   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 34  1  0  0  0  0
  2 36  1  0  0  0  0
  3 35  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  2  0  0  0  0
  7 29  1  0  0  0  0
  8 21  1  0  0  0  0
  8 30  2  0  0  0  0
  9 30  1  0  0  0  0
  9 68  1  0  0  0  0
  9 69  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 19 23  2  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69689586

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 0.14
13 0.37
14 0.3
15 0.3
16 -0.14
17 0.69
18 -0.15
19 -0.15
2 -0.36
20 0.37
21 0.72
22 -0.15
23 -0.15
24 -0.15
25 0.3
26 0.3
29 0.31
3 -0.36
30 0.41
32 -0.15
33 -0.15
34 0.08
35 0.08
36 0.28
37 0.28
4 -0.66
48 0.15
49 0.15
5 -0.84
53 0.15
54 0.15
55 0.15
6 -0.66
66 0.15
67 0.15
68 0.4
69 0.4
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 9 donor
4 5 7 8 21 cation
6 16 18 19 22 23 24 rings
6 29 31 32 33 34 35 rings
6 4 10 11 12 14 15 rings
6 7 8 21 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042760F200000001

> <PUBCHEM_MMFF94_ENERGY>
162.9051

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18409453588200280963
10930396 42 17702642446515478472
11135926 11 18060137592482273861
11578080 2 14636870970183203708
12236239 1 18040998470765831260
12467345 10 17749387066051149147
12788726 201 18201154339347937649
13782708 43 18124886917188043923
13811026 1 18410855421547322485
13914758 101 18114183004124517736
13947920 75 15697999626322847327
14856354 85 16370732551576496259
15183329 4 17385715920464023458
15840311 113 18115029713518471773
18608769 82 18341053017223608799
19315958 150 18202280326077012206
21033648 29 18271516615415129450
21814621 53 18334855073787150824
23522609 53 16733285490186363420
23559900 14 18412259575701490224
249057 3 18113899385499930500
4144715 1 17968949719907394440
5265222 85 18263651830232568398
563151 248 16587743152981459579
57527295 17 17845357866427534509
59755656 520 15502374538757074329
7226269 152 17988923387775864232
9896288 288 16154535490339363669

> <PUBCHEM_SHAPE_MULTIPOLES>
713.95
20.45
2.56
1.95
12.27
0.59
-0.73
-3.76
-0.88
-1.49
0.12
0.62
-0.36
2.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1522.514

> <PUBCHEM_SHAPE_VOLUME>
395

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$