146152931
  -OEChem-07222402333D

 54 57  0     1  0  0  0  0  0999 V2000
    3.7220   -2.4874   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    0.2946    2.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    1.2183    0.2110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -2.1553   -1.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -2.4755   -0.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    1.0920    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   -1.0754   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    0.7929   -1.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0610    1.0140    0.3806 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4974   -0.4440    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    1.4208   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    1.6413    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -0.7314   -1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0019   -0.5112    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374    1.3483   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    1.7184    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455   -2.8676    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    0.5371    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    0.0968   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -0.6539    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511   -1.0810   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -0.0556   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331    0.1467    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    1.1847   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810    2.0322   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    1.0343   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    1.4131    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.6485    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -0.8901   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.5077   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    1.0384   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    1.4270    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.7333    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -1.1530   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -1.2034   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161   -0.9812    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -0.7055    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    0.9215   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969    2.4348   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.5341    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.8050    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    1.4368   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213   -3.9637    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -2.6028    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -2.5636    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934   -0.5378   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    0.9914   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -0.0266    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -1.5319    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354   -0.3487   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    0.8979   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741    0.4276    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8647   -0.7961    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7793    2.7839   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  3  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152931

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
16 0.3
17 0.28
18 0.57
19 0.06
2 -0.57
20 0.09
21 0.23
22 0.09
23 0.2
24 -0.2
25 -0.18
3 -0.73
4 -0.21
42 0.37
5 -0.21
54 0.18
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 donor
6 6 7 8 10 11 13 rings
6 6 7 9 10 12 14 rings
6 6 8 9 11 12 15 rings
6 7 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DE300000005

> <PUBCHEM_MMFF94_ENERGY>
60.9662

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.12

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18341607136127969246
10613725 11 18409166606679955297
10835480 77 17845929744874510377
11045977 3 12175620702408015413
11069576 57 18335421232345346790
11135609 127 18264204879970699396
11135609 149 17097467840425976266
11796584 16 17988925604295591039
12403259 118 8502388710707437487
12516196 113 16272209712915943345
12616971 3 17167854296974363285
12788726 201 17775295953674091715
12916748 109 15574711391779525893
13782708 43 17560232670058250375
13914758 101 14476968857592258499
14117953 113 18058448703577778439
14856354 85 16081095879479511665
15119646 104 18408598158567275034
15142383 8 18410852140414218077
15183329 4 18131634461681930745
15537594 2 18342186612741505799
17134984 74 18196923590413957775
17844677 252 18268995461365665529
17857418 61 18273213097337417219
17899979 129 17459487708917361452
18222031 100 15195567918181065305
19958102 18 18129947772153423253
20028762 73 18343300337244759190
20511986 3 18059283353108920947
20567600 234 10303801091202670187
21033648 29 13263253276179574260
21315763 178 18412258471341085022
2215653 11 17275105029292904621
23559900 14 17703785972736306633
239999 70 17846222223884084212
25222932 49 17986946552059016070
3004659 81 18411419484013733490
3009799 131 16343701024491093001
339767 52 17561365097196836191
34797466 226 13407083565218905171
4073 2 18262518220717004827
4098825 35 17967533449919724700
44062 13 18130505336265276447
463206 1 18337388348213809130
54446538 1 8502378827808100943
59755656 215 18202285771589154533
59755656 520 17022619785024413065
633830 44 17458060499910958513
8988823 20 13758350059877398259
960060 61 18334297586578234206

> <PUBCHEM_SHAPE_MULTIPOLES>
487.81
18.67
2.45
1.43
36.87
1.46
-0.15
-3.94
-2.99
-0.41
0.11
-1.31
-0.02
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1025.179

> <PUBCHEM_SHAPE_VOLUME>
266.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
