65058385
  -OEChem-05112403303D

 43 44  0     1  0  0  0  0  0999 V2000
    0.4116    0.6128   -1.5062 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -3.8988   -0.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -2.7888    1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.3300   -0.0189 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7690    1.5287    0.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241    1.5507    0.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7946    0.6626   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -0.4703    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -1.2678    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.2823   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294    2.1771    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    1.5489   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019   -0.6111   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -2.2226    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    0.6421   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    1.1667    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -2.9856    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    0.2307   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    1.2823    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    0.3557   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.8745    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    2.3139   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    1.2133    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -1.2573    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    0.0388    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -1.8845    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.6573    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    1.6814    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    2.2922    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    3.1985    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    1.5395   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    2.6025   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    1.2047   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289   -0.3851   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.0914    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -1.3394   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -1.7201   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -2.9618    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -0.1757   -2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    1.6859    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    0.0428   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.9642    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -4.3771   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65058385

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.2
14 0.06
15 0.04
16 0.23
17 0.66
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
3 -0.57
39 0.15
4 -0.81
40 0.15
41 0.15
42 0.15
43 0.5
5 -0.57
6 0.45
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 17 anion
3 7 12 13 hydrophobe
5 1 5 10 15 16 rings
6 15 16 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03E0B6510000003B

> <PUBCHEM_MMFF94_ENERGY>
49.2432

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.725

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703799171234279200
11370993 70 18334855017651622084
12156800 1 16411210015765435398
12500047 106 18337953510496880588
12592029 89 17676209056901084497
12596602 18 13470414297867322918
12670545 47 18058739138272622388
133893 2 17898577462245827787
14181834 199 17971474000741048815
14787075 74 17986381402897637821
15207287 21 17988649635123971612
15852999 172 18186804655958635123
16752209 62 18189331449527668178
16945 1 17987534734813269436
200 152 16415478259626959877
20567600 347 18335136479749069227
20600515 1 18271260420295046664
20645476 183 17168146800946945090
20691752 17 16516813533561988781
20905425 154 18267026050723657399
22907989 373 17970929961908167629
23402539 116 18202281411775693545
23419403 2 17394494266370122211
23558518 356 18130241366794977761
23559900 14 18341620352027539516
257057 1 17261028247730770186
3380486 145 17548985910854917881
465052 167 17171267280094036203
59755656 215 18333444349171783007
633830 44 18130793343075172485
81228 2 17617381022891830731
90525 40 17968388934401069596

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
7.49
3.12
1.52
0.91
4
0.14
-2.99
1.72
-0.3
-0.32
-0.09
-0.36
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.034

> <PUBCHEM_SHAPE_VOLUME>
241.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$