51529108
  -OEChem-05062419203D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.2285   -3.0928   -0.7693 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995   -0.8488    0.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -1.4768    0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    1.3865    1.4256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2037    0.8688   -0.9001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3728    1.6744    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -0.1236    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476   -0.6251   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    2.0115    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838    1.1055   -1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -1.7344    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -2.2959    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -1.8877   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -0.4703   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    0.5786   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.2092    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.8887   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    1.1008    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    2.1498   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    1.8503    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    1.2161   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    1.4230    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    2.7474    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.3464    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -0.4985    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -1.0345   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -1.1388   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    1.6063    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    1.8299    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    3.0955    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255    0.7741   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    0.5597   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798    2.1693   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -0.5985    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -2.1618    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.3583    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -2.5715   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -2.0040   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.3884   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -1.0176    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    2.7052   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    1.3044    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    3.1699   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51529108

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.38
11 0.5
12 0.3
13 0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.66
3 -0.73
34 0.37
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
7 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 donor
6 14 15 16 17 18 19 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0312459400000001

> <PUBCHEM_MMFF94_ENERGY>
49.3811

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703790344981598888
10498660 4 18412826901683026600
11045515 52 17618217751183020071
11370993 70 18335413582322303300
11640471 11 18409165515204523506
11725454 13 16951672611509478247
12077114 3 17749108902420416076
12173636 292 18059311889156550355
13583140 156 17603587421692669250
14123250 116 18059590090967410929
14250199 8 18197788703879034307
14957384 54 18040704905487980152
17492 89 18338801221078013866
18186145 218 18339939150949927342
18219364 16 18114191804179905489
192875 21 18122894344150768483
20449540 30 18410577309962728899
20715895 44 18047454648531226653
21095088 737 18272083954582676929
21475661 188 17095797716380042629
21731516 1 9367350288768103062
21864079 5 18127421050823485017
22749437 52 18410296925686210728
23227448 37 18335980982035981767
23557571 272 17916870256372831318
23559900 14 18272936038262313560
4028521 119 18411982481200868774
474 4 18335703810336647226
526903 126 18341617052611512921
57005193 9 18410004425538961772
6328613 192 18334582378393564044
9981440 41 18337103592219643050

> <PUBCHEM_SHAPE_MULTIPOLES>
384.9
8.22
3.1
1.39
2.65
1.45
0
-4.59
1.92
0.16
0.13
-1.32
-0.36
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.483

> <PUBCHEM_SHAPE_VOLUME>
227.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$