53481536
  -OEChem-10181914293D

 63 64  0     1  0  0  0  0  0999 V2000
    2.6133    0.5515    0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -4.3293   -0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -1.3895   -2.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    0.2150   -0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    1.4348   -0.1782 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0979    2.2734   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    0.6665   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    2.5807    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    3.4197   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    3.7162    0.4932 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2301   -0.3915   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    2.3751    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    2.4699    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034   -1.1622   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.6509    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    1.2931    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    4.5140   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.3856    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    0.1388    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568   -2.3998   -1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -2.6209    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -1.0694    0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0811   -3.1264   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -0.8435    2.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -3.4079    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -2.2084    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -0.6633   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    3.1968   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    1.7334   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    1.3478   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    0.1594   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    1.6525    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    3.1248    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    4.3746   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    2.9164   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804    4.3655    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116   -1.0684   -2.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745    0.0603   -2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    2.9002    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030    3.1184   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    1.8050    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    2.7603    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    2.1269    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    1.6374   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    0.9157   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    3.9469   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    5.4464   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    4.7780    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    0.5244    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.2079    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -2.7940   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -1.4452   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.6217    3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -0.0586    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -0.4222    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -2.7729    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -4.2101    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -3.8660    2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -3.0621    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -2.5496    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -1.8900    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -4.5138   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235   -1.1214   -2.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  2 62  1  0  0  0  0
  3 27  1  0  0  0  0
  3 63  1  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481536

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
11 0.14
14 -0.14
15 0.08
18 -0.14
2 -0.53
20 -0.15
21 -0.14
22 0.06
23 0.08
24 0.14
25 0.14
27 0.66
3 -0.65
4 -0.57
5 0.28
51 0.15
62 0.45
63 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 17 hydrophobe
1 2 donor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 27 anion
6 1 5 7 11 14 15 rings
6 14 15 18 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0330104000000001

> <PUBCHEM_MMFF94_ENERGY>
65.7135

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410013264687327507
10675989 125 18045199580484831877
108634 29 18119820359090442810
11112662 9 16337186602010046089
12293681 4 18264502839484669398
12553582 1 18409735054049227433
13122387 1 16463335263360742361
13402501 40 17974579301241392867
14178342 30 18337666400328639528
17492 54 18191307284807670456
19026451 147 18337373994739034795
19319366 153 16887827123173596074
20764821 26 17761808407787020972
20775438 99 17834075738427632485
22113638 7 17979074108585385253
238 59 18337400416944888090
35225 105 16807596103518843210
463206 1 18268425922832029597
5309563 4 18265901444240189561

> <PUBCHEM_SHAPE_MULTIPOLES>
532.17
7.69
5.77
1.81
5.54
1.7
-0.21
0.76
2.9
1.23
-0.37
-0.11
-1.13
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.057

> <PUBCHEM_SHAPE_VOLUME>
309.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$