55973639
  -OEChem-04252420503D

 44 46  0     0  0  0  0  0  0999 V2000
    2.2456    1.0634    0.2336 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    3.8582    0.7641 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    2.3224    1.9976 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.8947    0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    1.7833    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632    0.7319   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -2.9526   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182   -0.5932    1.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.6219    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -2.1379    2.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.1467    1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -2.5726    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    1.0096   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    0.0606    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    1.7536   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   -0.1493   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -1.4087   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -2.1779   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -0.1589    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.5265   -2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098    0.5880   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.5635    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -1.9362   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    0.0360   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -1.2138   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    2.5458    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7314    0.1214   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.3911    3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -0.0929    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -2.4021    3.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -2.6834    2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -2.3648    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.6530    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    2.4880   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389   -0.8800   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    0.2316    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    2.0918   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3080    0.4249   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -2.9100   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   -1.6859   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706    2.3774   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5805    0.8120   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0590   -0.8097   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4781   -0.0157   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55973639

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
11 0.2
12 0.28
13 0.04
14 0.23
15 -0.15
16 -0.15
17 0.09
18 0.63
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.08
25 -0.15
26 0.96
27 0.28
3 -0.34
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.15
5 -0.36
6 -0.36
7 -0.57
8 -0.57
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 1 8 11 13 14 rings
6 13 14 15 16 20 21 rings
6 17 19 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0356170700000001

> <PUBCHEM_MMFF94_ENERGY>
74.0194

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10577160 103 17844255236738495440
10615611 76 18260836947015565936
10670039 82 18271806787320988048
10906281 52 18341051801715949235
11112241 14 15719388451961883269
11828532 37 17916294125497075351
12596602 18 17822295720675382319
12788726 201 18342455916002348649
13627175 23 18260555480586552984
13782708 43 16128372726793496703
13911987 19 18338785751074455271
13947920 75 18412547630789631196
13994607 96 18260557752972509891
14251757 17 16773526468964556532
14251757 5 18270126832686082478
14289585 56 17459758017179133572
14840074 17 18040718065188654373
14910302 57 16128079131466470975
14931854 50 18412825767796193989
14950920 106 7852756499421435054
15001296 14 18263916803628877717
15003188 33 18342752810407218846
15183329 4 18343026571454042638
15575132 122 18334011653821518861
16752209 62 18343575235533646368
16991971 28 17915168234855699879
21033648 29 14273462478799237264
21458453 9 13696736812859976340
21857420 4 15185658230164721510
22122407 14 17168419359598475125
23559900 14 17916860356388928617
2637199 183 18259982704228246618
3459 83 18261680277647091058
38570 142 17967543367627198686
4098825 35 15267346227433036763
46194498 28 16630233805717508008
469060 322 13985792982463503842
474 4 17967809435917954362
474144 1 18188758462319734938
59755656 215 18060700576410584719

> <PUBCHEM_SHAPE_MULTIPOLES>
516.49
14.55
3.12
2.04
1.32
0.37
0.48
6.53
-8.93
-1.24
0.9
1.04
0.05
-3.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1096.679

> <PUBCHEM_SHAPE_VOLUME>
292

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$