71152192
  -OEChem-04262414493D

 42 42  0     1  0  0  0  0  0999 V2000
    4.0487   -2.7719   -1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -3.1719    0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1815   -0.3698    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1569    1.3796   -0.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -0.3130    0.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5060    0.4188   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -0.3658    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    0.3840   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -0.3762    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -1.4645   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    0.6262    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474    0.3587   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -0.3913    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707    0.4048    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    1.7086   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -2.5567   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679    1.2661    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    2.5698   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    2.3486    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0868    0.3160   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -0.7168    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    1.3899    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    0.6220   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -1.3538   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063   -0.5277    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    1.3815    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    0.5250   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -0.4982    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -1.3813   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -1.0938   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -1.9544   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    0.5016   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5491    1.3615    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070   -0.5088    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195   -1.3848   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438   -0.4337    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    1.9003   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    1.0938    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    3.4104   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739    3.0187    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -3.4795   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0148    0.0884    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 41  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152192

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.06
11 -0.14
13 0.06
14 -0.15
15 -0.15
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.66
3 -0.65
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.5
42 0.5
5 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 16 anion
3 3 4 20 anion
6 11 14 15 17 18 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>
1

> <PUBCHEM_CONFORMER_ID>
043DB24000000001

> <PUBCHEM_MMFF94_ENERGY>
31.455

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18051132489605116022
10595046 47 18342457050237321505
10835480 77 18408318874931239925
125118 31 18186801366631690149
12730499 353 18410299133056606546
13073987 5 18341898455444334449
13167372 99 18260544511620406477
13533116 47 18201719527052906403
13955234 65 18412262826975993658
14170010 4 18343302540377579498
14461889 52 18261114136126742091
17844677 252 18338241449478655373
18335252 98 18339084895573150915
19427546 62 18335985388725025178
20157964 124 18410012135047339339
20554085 129 17917418891890943136
20645477 70 18342460296383719751
21344244 78 18058717001958126978
220451 1 17775284985203278047
22224240 67 18339917229605712264
23081809 10 12540702527085475875
239999 70 18411422774006434358
300161 21 18130784581911009847
3004659 81 18272371919366033867
4073 2 18261397797321044291
42630746 31 18411418406161409074
4340502 62 18408321107333026019
5104073 3 18338524028325135473
59755656 215 18412833478111361468
6025842 7 18343023276676153838
621550 34 18187639206743337676
8272917 22 18411138043855352854

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
18.85
2.76
0.92
47.05
1.87
0.02
-7.1
1.38
-6.1
-0.49
-0.84
0.03
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.309

> <PUBCHEM_SHAPE_VOLUME>
227.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$