69923632
  -OEChem-04192413063D

 65 68  0     0  0  0  0  0  0999 V2000
   -4.0883   -2.3034   -0.8546 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9493   -0.3945    0.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    1.6744   -0.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.8139   -0.3262 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    0.5849    1.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -0.8625   -2.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    2.0734   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    2.2257    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    3.1001   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    0.8184    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    3.4550    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    1.1573    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    1.7095   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331    0.8735   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993    0.4566   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    0.4173   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889   -0.4814   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -0.3873   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -0.1963    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276   -0.7107    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8244    0.0013   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730   -1.8306   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -0.5179    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6519   -1.5231    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7437   -0.8649    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -2.6970    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   -2.1254   -2.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638   -0.0931   -2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -1.3255    2.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516   -1.8288    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277   -2.2142    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2076    0.9954    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    2.5336    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    2.5698    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    2.7164   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523    4.0155   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    0.1192    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.2888   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418    4.1495   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    3.9908    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    1.5294    2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.2369    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    1.2372   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    2.6273   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.6348   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112    1.2668    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -0.0309   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176    1.3589   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    0.6755   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0186    1.0588   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -0.1361    3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -1.9310   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459   -3.7473    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -2.2703   -3.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -2.1749   -2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -2.9612   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756   -0.6980   -3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    0.2992   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639    0.7525   -3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -1.5590    3.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9212   -2.4563    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1397   -2.8939    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2102    1.1951    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2229    1.2577   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5115    1.6180    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 45  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 46  1  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  2  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 23 51  1  0  0  0  0
 24 30  1  0  0  0  0
 24 52  1  0  0  0  0
 25 31  1  0  0  0  0
 26 31  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69923632

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.19
13 0.27
14 0.41
15 0.41
16 -0.15
17 -0.14
18 0.1
19 0.31
2 -0.36
21 -0.15
22 0.19
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 0.37
28 0.37
29 -0.15
3 -0.87
30 -0.15
31 -0.15
32 0.28
4 -0.9
45 0.4
46 0.36
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.84
60 0.15
61 0.15
62 0.15
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 6 cation
3 3 5 14 cation
6 17 21 22 25 26 31 rings
6 19 20 23 24 29 30 rings
6 5 14 16 18 19 20 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042AF33000000001

> <PUBCHEM_MMFF94_ENERGY>
114.1228

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12967127237823561481
11374522 79 18041274374874911146
11991303 11 14851611011631743345
12166972 35 17530679913840885492
12342043 65 17345202108484096812
12422481 6 17489587904646853941
12758862 56 18341615932606321601
13673619 4 18334009502248787653
13690498 29 17676476234459531949
13782708 43 18187355563098246901
14347424 109 18059289972049754489
14420673 8 18335137631707282635
14428016 204 12607401130723234513
150020 25 13767929018722893785
15082195 135 16298680468392851956
15183329 4 18186524319122189619
15230672 131 18333445431698817691
15320295 40 16486971792343579185
15510800 12 18272932691960745702
15684393 108 17385725811293801463
20105231 36 17603589647777860977
21585481 104 15864341407868744415
21585481 151 18060145357752009855
21814621 53 17060059172929117665
21895439 516 14779548972113032713
22149856 69 17489590048257819616
22864921 267 16774087245226825606
23522609 53 17969810525880691677
2748736 6 10519990370016845003
2838139 119 11458416968438937708
312425 54 15985096440029484748
3383291 50 18272929440839853207
3862424 121 16951136213334343291
397638 26 17847061099764339031
397638 5 16415482619862544465
4066623 53 14273725241135813110
4107672 100 17313373484659567637
439807 62 17967530169023464267
44880168 125 18271799177662151103
4756326 101 15554165875598028257
5470011 282 16588025714553188583
59682541 52 15719393911144683458
6201460 15 17392456819790430618
6700243 42 18193569865606682308
6712543 237 16917064495188162055
86090 222 17846504712515736558
9849439 229 9295283924786946932

> <PUBCHEM_SHAPE_MULTIPOLES>
625.48
28.18
3.04
2.28
38.23
1.08
0.47
-19.97
-2.37
1.78
-0.06
-7.28
-1.12
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1335.085

> <PUBCHEM_SHAPE_VOLUME>
348.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$