10134976
  -OEChem-05062420043D

 51 54  0     0  0  0  0  0  0999 V2000
   -3.0158   -2.2315   -0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    2.1643    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597    0.5537   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -1.3058    0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.5422    1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.9199   -0.8811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -2.1799    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.9149    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843   -1.5546    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -2.4569   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -0.8851    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -1.0970    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -2.9632   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -0.4124    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -0.2764   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -1.5758   -1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -3.2420   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -3.4899   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    0.6972   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    1.4294    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    1.8035   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.4599    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    2.4455   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.5946    2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    1.8832   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    3.6362    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    2.5062   -1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    4.2593   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    3.6943   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -2.5282    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -1.4995    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789   -0.3236    2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -0.7162    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -3.1594   -1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811   -0.4487   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.5491    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -0.5100    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812    0.1992   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -1.3697   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -2.2455   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -3.6771   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -4.1034   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1551    1.6593    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    2.5058    2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808    0.7435    2.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    0.9550   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    4.1075    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    2.0647   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    5.1850    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399    0.5205   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    4.1787   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 50  1  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  2  0  0  0  0
 13 34  1  0  0  0  0
 14 22  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 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 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10134976

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 0.08
11 -0.3
12 -0.15
13 -0.15
14 0.06
15 0.18
16 0.28
17 -0.15
18 -0.15
19 0.05
2 -0.28
20 -0.04
21 0.43
22 0.66
23 0.05
24 0.18
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
32 0.15
33 0.15
34 0.15
4 -0.57
41 0.15
42 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.05
50 0.5
51 0.15
6 -0.57
7 -0.15
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 22 anion
5 2 6 19 20 21 rings
5 5 7 8 11 12 rings
6 23 25 26 27 28 29 rings
6 7 8 10 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
009AA5C000000001

> <PUBCHEM_MMFF94_ENERGY>
52.8881

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.822

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 15965414795640863413
1100329 8 18336265733919537153
11578080 2 14548754859030598817
12156800 1 16269716020401762211
12422481 6 18264225762559680539
12788726 201 17771644609235158457
128993 33 15522651337149224381
13140716 1 18263096546500559641
133893 2 18040155137052966869
13761468 95 18116988880868798398
14068700 675 17914867990222266311
14117953 113 18049711936801192709
14659021 117 15818742882042627156
14840074 17 18334583395150839076
14955137 171 18264791898983183137
15297060 5 17988931024359598834
17492 54 18261943077256237519
18336668 15 17967248706963622788
21796203 349 17973482907844575344
22113638 7 18409165528405988772
23419403 2 15388001286584279787
25019877 29 17489294313573286710
2818148 4 17691965282103531127
445580 8 18265065647213702581
513532 50 16191407952285236151
6287921 2 17910968945321675534

> <PUBCHEM_SHAPE_MULTIPOLES>
563.37
7.82
5.46
1.75
6.69
2.53
0.33
-0.72
1.62
0.95
-2.06
-0.47
-0.19
-2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1232.738

> <PUBCHEM_SHAPE_VOLUME>
308.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$