146149751
  -OEChem-06142410133D

 56 58  0     1  0  0  0  0  0999 V2000
   -4.9057   -0.5978   -0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -1.3029   -1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -0.6309    0.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    0.8809   -1.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    1.8395   -1.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    2.4105   -0.8669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.5385    0.5717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7064   -1.4121   -0.7649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5907   -3.0237    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -2.8234   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -3.6838    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    0.1719    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048   -0.3608   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -0.6404   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    1.2668    2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    0.2169    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.9729   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    0.0938   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    2.3708    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    3.3280    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    2.0871   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527    2.7132    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421    0.4941    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -0.5352   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   -0.9695    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609   -1.3274    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6413   -1.3262    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -1.1372   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -3.2954    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -3.3218    1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -3.2211   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -2.8564   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -3.6531    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -4.7293   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916    0.6295    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -0.5267    2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    1.7201    3.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    0.8089    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -0.1126    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.2606    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.3499   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -0.9496   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    1.9539    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    2.9569    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    0.9654   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    3.8402    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    4.1077    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    1.8321   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    2.7955   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954    1.9881    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    3.5217    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    0.0640    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    1.3433    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631   -0.1082   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -1.4079   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105   -1.6448    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  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 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  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  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  3  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149751

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
12 0.3
13 0.57
14 0.57
16 0.06
17 0.23
18 0.09
2 -0.57
21 0.3
23 0.09
24 0.2
25 -0.2
26 -0.18
3 -0.66
4 -0.73
45 0.37
5 -0.21
56 0.18
6 -0.21
7 0.3
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 4 donor
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B6117700000001

> <PUBCHEM_MMFF94_ENERGY>
42.6901

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18202283584817908689
11405975 8 18260548961353653262
12107183 9 18260825943905147032
121448 382 18271813380475634809
12166972 35 18041283256962289556
12633257 1 18187088313295937516
12788726 201 18342176670176513387
13583140 156 17531259330688461048
14117953 113 18190458260084253101
15021287 119 17240203218844608396
15183329 4 18040712550862037454
15420108 30 17832139429615584064
15463212 79 18334009484910078145
17349148 13 18342457041294050100
17818456 19 18409444748609115392
17844677 252 18262523709927750118
19489759 90 18201716237202799170
21049683 271 17254852287033873047
21304303 282 17772476694255037177
22907989 373 18128837393504280661
23419403 2 17344345811831731401
23559900 14 18272358772708206370
23569943 247 16733803308803338746
2838139 119 18113892733149978005
394222 165 18044653097504283851
460360 51 18263101975803374070
53917941 68 18129383696375115281
559249 180 18335978688797706514
6913067 236 16630529557291883430
70251023 43 17479160321385799407
77296 10 18341328921015748482
9981440 41 18343304730130834251

> <PUBCHEM_SHAPE_MULTIPOLES>
503.41
13.86
3.83
1.53
29.84
0.64
-0.3
0.53
-0.35
-5.59
-0.21
0.19
-0.43
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.881

> <PUBCHEM_SHAPE_VOLUME>
291.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
