51189311
  -OEChem-04192401453D

 34 36  0     1  0  0  0  0  0999 V2000
   -5.0770   -0.8511    0.8453 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.8391    1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -0.1110   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -1.0241   -0.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -2.1722   -0.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -1.8593    0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    0.3470    0.7943 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5694   -1.0487   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    0.2193    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    0.0645   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -0.6704    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    1.7675    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -0.4950   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    0.8691   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    1.4361   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    0.3430    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751    2.2611   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    0.4834   -1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    1.7267    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422   -0.4467   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174   -0.2967    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -0.3685   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -2.0598   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    0.0149   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045    1.8179    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433    2.1159    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    2.4727    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    1.5872   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    1.8496   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883   -0.0627    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    3.3394   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487    0.8683   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7661    2.3952    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2195   -0.9081   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51189311

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.15
11 0.57
13 0.23
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.11
24 0.37
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.31
5 -0.42
6 -0.23
7 0.48
8 0.32
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
5 1 9 14 18 20 rings
5 4 5 6 10 13 rings
6 10 13 15 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
030D163F00000001

> <PUBCHEM_MMFF94_ENERGY>
27.9955

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18272651233931951359
10595046 47 18343864411930004813
10670039 82 18271263650764516212
11128504 68 17060621126545161969
11287383 113 18408604777465110859
12166972 35 18408889546460665764
12236239 1 17703792504932923509
12403259 415 17895202090745694541
12403260 363 18269556048517089042
12596602 18 13695880241488336437
12616999 72 16558756693557433350
128620 24 16630530613505723801
13167372 99 18270403780894279505
13533116 47 18342175544599961794
13911852 28 17904762177041823962
14251764 18 12612761228549720083
14251764 38 17967535657776248933
14528608 73 18272089409143663757
14848160 23 18040718069610163155
15537594 2 15985101908324640871
17492 89 18057894532431839215
17834072 33 18413668024126316455
17844677 252 18340211786962895301
1813 80 14764627512702335859
19377110 9 17846226540062349699
19489759 90 16660361489770983621
200 152 18272367551737344965
20157964 124 18409165515125116591
20197701 30 17967531285615339059
20645477 70 18341054029854910382
21033648 29 17458344134929541781
21033650 10 16270833089581589184
212916 134 16008744719393612473
21315763 129 18187078447350078029
2297311 6 13542469778528067995
23402539 116 18260261979975706959
23559900 14 18337111172383323722
2916195 48 18113333141628463477
329604 57 18273215309562183297
335352 9 18411985776543214950
34797466 226 18131358522495870397
351380 180 18113336409898258677
3545911 37 18410296938507653222
4325135 7 18342737446987350159
474 4 18335142024693941888
5104073 3 18261398806453268681
5283173 99 18114456761298471605
7495541 125 17703784851528256931

> <PUBCHEM_SHAPE_MULTIPOLES>
389.65
14.62
1.91
1.06
9.94
0.17
-0.12
2.1
1.94
-2.35
-0.03
1.11
0.11
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.94

> <PUBCHEM_SHAPE_VOLUME>
219.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$