245572
  -OEChem-09042104243D

 50 49  0     0  0  0  0  0  0999 V2000
    4.6952   -0.3059   -0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    1.5532    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -0.4371    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    0.3634    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    0.4449    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.4594    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -0.3561    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6674    0.3922    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    0.5250    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554   -0.4378    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.3251   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2254    0.4081   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    0.5285   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4744   -0.4579   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    0.3402   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171   -0.6830   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -0.0278   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064   -1.0655   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -1.0890    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -1.0928   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317    0.9748   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    1.0667    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    1.1051   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714    1.0922    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028   -1.1847   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013   -1.0380    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -1.0133   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -1.0068    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6347    1.0085   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6884    1.0831    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    1.1844   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    1.1662    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9936   -1.0426    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9236   -1.1404   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895   -0.9656   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -1.0077    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2231    0.9705   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2497    1.1392    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    1.1531    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    1.1790   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4940   -1.1837   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3713    0.1648   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5205   -1.0058    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -1.3092   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9139   -1.3089    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    0.6339    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    0.6007   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -1.6850    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445   -1.7220   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4844   -0.5743   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
245572

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.28
15 0.66
16 0.06
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 18 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0003BF4400000001

> <PUBCHEM_MMFF94_ENERGY>
0.0023

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410855455838475747
14202775 3 18411705378549462070
14251764 18 17203614779028390307
14251764 46 18060700589332318287
14428016 248 12396302538810799135
15510794 2 18261116279241764203
20621476 8 18186518804563211277
21095086 128 18409165506509022466
21315763 28 18412545409801156176
22224240 67 17530963601342892843
232437 2 18409730669098594915
23521765 1 18341895190345678849
23581129 1 18409449184756255783
246663 6 18410576184174706695
28498 318 18409448068645085606
33684 2 18410855455838475747
67123 10 18410575093258288261
8209 1 18408041814484154917

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
38.71
0.94
0.61
19.76
0.09
0
-5.89
0.7
-1
0
0.06
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.627

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$