69359179
  -OEChem-04252403503D

 48 50  0     1  0  0  0  0  0999 V2000
   -1.1730    0.8884    1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525   -3.7910    0.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.0126   -0.6125 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    3.7178   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -2.1323   -0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -1.2238   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285   -1.3242    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -2.5406   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -0.0462    0.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3487   -2.5661    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -3.7348   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351    1.2761    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.4585   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    1.7258   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    2.0458    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    0.3855   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    2.9423   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    3.2480    1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.2311   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -0.9970   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394    1.3421   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -1.1143    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6106    1.2248    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0405   -0.0034    0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -1.0908   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -0.4454    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -1.3650    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -2.6730    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -2.5357   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -0.2102    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -2.4723   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -2.6400    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -4.6584   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -3.6957   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -4.5907    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -0.2610   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    1.1605   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.7282    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -0.4247   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    1.3113   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    3.3385   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    3.8854    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    2.3066   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466   -2.0654    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657    2.0899    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0303   -0.0945    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -3.0123    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.0769   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  2  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69359179

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.27
11 0.27
12 -0.14
13 0.57
14 -0.15
15 -0.15
16 0.2
17 0.16
18 0.16
19 -0.14
2 -0.9
20 0.1
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.73
35 0.36
36 0.37
37 0.15
38 0.15
4 -0.62
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.4
48 0.4
5 -0.9
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
6 19 20 21 22 23 24 rings
6 2 6 7 8 10 11 rings
6 4 12 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0422564B00000001

> <PUBCHEM_MMFF94_ENERGY>
59.2992

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.746

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18410575059542245225
11475781 23 17096621307273154663
12107183 9 18053109424164163889
12616971 3 18060414703946278495
12730499 353 18337402650349026385
13009979 54 17773041852100840048
13533116 47 18412265034879080419
13878862 14 18265593452141091181
13955234 65 18410575106364873064
14790565 3 17832711544559989325
14955137 171 18342737382716068086
15042514 8 17547288909099512462
151778 21 18341612641912175887
15238133 3 17131560444759903201
15250474 111 18272077353624736039
15927050 60 18125719239474894014
17844677 252 18337678525369040245
17868525 174 18267581299843226633
17913733 40 18268719487593033232
1813 80 18056205665818636406
18785283 64 18335135414791858500
20645477 70 18334012787286241507
20681651 13 18059018405826086291
21049683 271 18261684684045751156
21065198 57 18410291385526311727
21120745 212 17696209010797626214
21859007 373 17533195498357601061
22393880 68 18199477725532605407
2255824 54 18411981364852237334
23559900 14 18411693253908506755
239999 70 18113335314644493347
249057 25 17775002329269167521
314173 41 18265615373047631230
3421961 26 18409446951394347878
350125 39 18409449219617362076
4015057 19 18340190931029168741
458136 41 18338234989357063044
46194498 28 17968099689970965396
5104073 3 18410018741287211961
59755656 215 18409732876485100884
59755656 520 18050563242965524804
633830 44 17986672777636972044
6442390 28 18050288360346608964
6443956 14 18267020562056061730
67856867 119 18413103974497710961
77188 2 18194682554256924516
7808743 9 17545317940107900284
9709674 26 18334297569884116523
9841814 1 18341337682416878878
9981440 41 18121776394365443984

> <PUBCHEM_SHAPE_MULTIPOLES>
468.12
11.91
4.54
1.03
17.93
0.88
-0.01
0.47
1.39
-8.85
0.09
-0.37
-0.53
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.649

> <PUBCHEM_SHAPE_VOLUME>
257.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$