20146087
  -OEChem-04182401113D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.3511   -0.7059    1.0111 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    0.8434    0.1051 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.1027   -0.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    0.9035    0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.4283    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.0077   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.7187    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110   -0.5493   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -1.2732    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -1.6899   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -0.1163   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6029    2.3020    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -1.1063   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.0734    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.5303   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    3.2343   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    1.2450    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    0.8658   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -0.7559   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518   -1.5451    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -0.3682    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    0.2534   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -0.9018   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.5118    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -2.1324    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707   -2.0185   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -2.5486   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151    0.9033   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    2.5688    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    2.4454    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860   -0.7483   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2017   -2.1143   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -0.8148   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -1.3966    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    4.2698   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    2.9956   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    3.1751   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20146087

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
11 -0.05
12 0.3
13 -0.06
14 0.77
15 0.32
2 -0.37
28 0.1
3 -0.57
31 0.1
32 0.1
4 -0.66
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
013367A700000001

> <PUBCHEM_MMFF94_ENERGY>
25.9985

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894347796381838187
11543360 7 16153712024590932075
12032990 46 18342174431981619605
12553582 1 18411693283873258879
12616971 3 17988646350571183935
12616999 72 17240483610962019906
12617007 42 18271537463038951268
13675066 3 16774079574958456159
13862211 1 18341326730308504191
13955234 65 18123474040567253801
14251718 22 15719400559485402491
14251758 9 17774728563415608345
14252887 29 18202559575342720562
14366163 111 14490187202812196871
14528608 73 12035448359230502755
15188451 53 16988266665180241839
15342816 4 18410579448777132886
15848700 24 18343862208084235396
15885798 251 18342174440587456497
17834072 33 15647057083818545899
1813 80 18343588425394211861
18186145 218 18335977675390808561
18222031 100 18343298171873320847
19784866 170 10519988183931186731
20028762 73 17988919029028508239
20369508 70 18335414703261034841
20388580 30 18410858780201652981
20645477 70 18338794641086739877
20671657 53 18409729564944002673
21041028 32 18202001019252236401
221490 88 18191593158194830787
22182313 1 18264182816765702893
2255824 54 18337389473526499141
22950370 63 18410017606777703979
23402539 116 18341892931224575365
23402655 69 12179835109656721179
23532345 12 18060425716189976689
23558518 356 17616525598423774846
23559900 14 17386005126466113525
312423 11 18340781437429685105
314173 41 18409733979764142566
328317 168 10737289060775079423
3286 77 18333724737115618357
42 15 16630529527121746959
465052 167 18411426137261063863
4990 188 14851604371164065435
5104073 3 18058734736326634315
522135 26 17676203571985377422
54040823 5 18408889572403984152
7164475 11 18116715102199194316
7364860 26 18128535057987457952
7495541 125 18114467854934811131
8863177 126 17970360415370835283
9841814 1 18409441518429868360
9971528 1 17989204867221615425

> <PUBCHEM_SHAPE_MULTIPOLES>
326.12
10.79
2.24
1.17
12.93
2.3
-0.07
-7.33
0.42
-1.29
-0.05
-0.59
-0.21
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.179

> <PUBCHEM_SHAPE_VOLUME>
202.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$