51529106
  -OEChem-04252402473D

 43 44  0     1  0  0  0  0  0999 V2000
    1.2505    2.5875    1.0921 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.5396   -0.4895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    1.4595   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   -0.2550    0.2603 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1087   -1.9035   -0.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6282   -1.6565   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    0.8241   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -0.7688   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -0.0182    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -2.0893    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.4690   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    2.3644   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    1.8514    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    0.5079    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    0.4367   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108   -0.6628    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535   -0.8053   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -1.9047    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -1.9759   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -0.1925    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167   -2.8386   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978   -1.7734   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -2.4230    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    1.8188   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.8212   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -0.7970   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -0.9237   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351   -0.0639   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -0.7729    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    0.9656    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -1.1792    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -2.8892    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -2.3710    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    0.8231   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    3.3692   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    2.4505   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    1.7815    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    2.5811    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    1.3417   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.6205    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042   -0.8609   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -2.8161    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5347   -2.9430   -0.4557 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>
51529106

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
0312459200000001

> <PUBCHEM_MMFF94_ENERGY>
49.4099

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411138060523532176
10616163 171 18411705361326407559
11806522 49 18410293618513783692
12011746 2 18412259536503283782
12506688 2 18413393120212412624
12553582 1 18265354887691620989
12596599 1 17986972759622161226
12633257 1 18201732734098577241
13032168 30 18410581664663746802
13911882 115 17988651774635130134
14081887 123 18268701719577151520
14251745 187 18335421287535564352
14787075 74 18410014355946448856
15196674 1 18410294674854296350
15352361 1 18411138052081329551
15415430 10 18411417310569974844
17834072 14 18408322194091354219
200 152 18272366490743162559
20261772 1 17918270978336011518
21267235 1 18337400417351271063
21673915 165 18410292493353781830
23402539 116 18334290980987176214
23557571 272 18130509617735467794
23559900 14 18339352076155226681
2871803 45 18334293162687994878
339767 52 18410562990272901079
34934 24 18336262340974358183
463206 1 18052536862000385991
474229 33 18410292532440841862
4921388 177 16226339217534606035
5104073 3 18271240496463214442
57005193 9 18334010584131613863
9709674 26 18338805515511689567

> <PUBCHEM_SHAPE_MULTIPOLES>
384.9
9.75
2.86
0.97
0.51
0.59
0.11
-3.7
-0.62
-0.43
0.49
0.06
0.03
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.401

> <PUBCHEM_SHAPE_VOLUME>
227.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$