70615225
  -OEChem-04192410253D

 32 32  0     0  0  0  0  0  0999 V2000
    2.0536   -0.4103   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265   -0.7131    1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    0.5817   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -0.8905    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    0.0821   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   -0.3432   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.2057    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.3813   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -0.9988    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028    0.4500   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -0.9300    0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -0.9036   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.3649    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -0.1352    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524    0.6609   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    2.0095    1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -1.8972    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -0.6938    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.8944   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -1.5756    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    1.0256   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -1.4513    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.0724   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -1.1648   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -1.6439   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    2.0227   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442    0.2456   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    1.7135   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    2.2613    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    2.9405    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    1.4017    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2372    1.1054   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  2  3  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70615225

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.16
10 -0.15
11 -0.15
13 -0.29
14 0.42
15 0.34
16 0.14
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
3 -0.68
32 0.4
4 0.14
5 -0.06
6 0.08
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 12 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
043580B900000001

> <PUBCHEM_MMFF94_ENERGY>
39.7193

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16008753536739743045
11045977 3 18409450318738463515
11089746 13 18341043030696606533
11132069 177 17676202489959262115
11287383 113 17988641926269585311
11401426 45 17821447954698420655
114248 4 10159693594854078567
12119455 92 18343580728992146135
12236239 1 16558744603161204406
12403259 415 18186793660673968469
12788726 201 15285632145164158980
13533116 47 18115863014894718099
13675066 3 18113621209263883507
15342168 16 18127123293916379396
15375462 189 14273449297349218824
17804303 29 17676493855871180750
17834072 33 17775278404838510095
1813 80 17273997752833652590
18186145 218 18411690002739472438
192875 21 17132116840376978936
19784866 240 12180385921827030944
20281475 54 13262396695679149809
20645476 183 15913045486248613420
212847 35 18408325484284385292
22485316 2 11602539835905386048
23402539 116 18272083886132128367
23532345 42 17385722534307379876
23559900 14 17967258615410612660
265663 24 17775564234463886727
351380 180 18273211980319074057
4072396 5 16660630848549850873
42 15 17676206857835702074
474 4 17703505592854676856

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
10.49
1.33
1.21
2.93
0.6
0.06
1.25
-1.38
-1.67
-0.39
0.25
0.05
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.909

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$