55763543
  -OEChem-05092402453D

 49 49  0     0  0  0  0  0  0999 V2000
    3.5355   -0.9217    1.0193 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3817    1.5209    0.1510 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    1.3644    1.5983 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932    2.5449   -0.2221 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -1.2210    1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -2.7952   -1.6498 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8702   -4.0007    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    0.0565   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -2.9386   -0.4532 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9352    2.1734   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    0.8455    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    0.6621    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.7064   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    2.3160   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    3.3516    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    0.1926   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.2137   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -0.6560    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.7342    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -0.8842    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.8543    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.7794    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103    0.2359    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    0.1610    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    1.4170    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.4507   -3.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556    2.2075   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850    0.7966    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    0.0196   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    1.0630   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    1.6025   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.4611    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    0.6847   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8948    2.3117    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7437    3.2508   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8993    1.4894   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    3.2878    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    3.4083    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    4.3003   -0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8141    0.2174   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -0.6947   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.5306   -2.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -1.1302   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -2.5405   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    1.0530    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.9237    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    1.3468   -4.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    0.7407   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -0.2382   -4.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 25  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 26  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
55763543

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.33
12 0.23
13 0.3
16 0.3
18 0.54
19 0.09
2 -0.34
20 0.1
21 0.13
22 -0.15
23 -0.15
24 -0.15
25 1.02
3 -0.34
4 -0.34
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.52
7 -0.52
8 -0.66
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 26 hydrophobe
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
3 10 14 15 hydrophobe
4 1 10 11 12 hydrophobe
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0352E25700000002

> <PUBCHEM_MMFF94_ENERGY>
62.0743

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18336269041334577260
105312 117 18339080518711053078
107951 10 17346877875193605943
11578080 2 18410020913829084667
12166972 35 11241975879886666324
12293681 160 17917716829208241672
12422481 6 17385443245532723220
12633257 1 15502657165370413220
12892183 10 15285902638357418624
12969540 114 18339068411161237704
13911852 28 8934732080238359144
15163728 17 18409173225134809942
15183329 4 15841558470120989032
15510800 12 12175628433903829060
16752209 62 14764055711138204939
17980427 23 17386289912346060862
20771845 171 17202484399396818693
21307412 95 14117523176769257868
21344244 181 12462989053482065933
22849339 104 15697705017325778493
23557571 272 16951412009525427175
23559900 14 18193558869994973266
2838139 119 18261100890463437732
392239 28 15140682509404252264
5104073 3 11819576770488525197
5718773 13 9799401218487728385
57527585 21 18192120785963086525

> <PUBCHEM_SHAPE_MULTIPOLES>
489.53
14.23
3.35
2.1
12
1.54
2.15
-16.61
-1.15
3.24
0.33
-1.87
-0.14
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
977.588

> <PUBCHEM_SHAPE_VOLUME>
294.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$