550768
  -OEChem-09042108203D

 47 46  0     0  0  0  0  0  0999 V2000
   -2.9721   -0.2893    0.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    1.6973    0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    0.3812    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -0.5039    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.4593    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    0.3389    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    0.4237   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -0.4983   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -0.4119    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2575    0.3431   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -0.5562   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7122    0.1524   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.4740    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2054    0.4361   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5015   -0.5302   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -0.8500   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2139   -0.1476   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    1.0162   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    1.0481    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253   -1.1264    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -1.1823   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -1.1413   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -1.0787    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.0091    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    0.9773   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.1232    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.0320   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -1.1814   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0088   -1.1240    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -1.0727   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455   -1.0172    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2783    1.0539    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2661    0.9286   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -1.2091    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   -1.2151   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867    0.8212    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895    0.7774   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    1.0607   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.0771    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369   -1.1016    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.0896   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5248   -1.2357   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7829   -1.4874    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8111   -1.5059   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3130    0.4906    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424    0.4758   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0242   -0.8831    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
550768

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.28
2 -0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0008677000000001

> <PUBCHEM_MMFF94_ENERGY>
-0.8218

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17095249124539286049
12091667 2 17458063759601368301
13533116 47 17313090922243247578
14123256 10 18409448085250013198
14251764 18 18409168792881424256
14251764 46 16877662366150581307
18006028 8 18273495680827426201
18335252 98 18272654528161155502
21095086 128 18202565064690888718
21150785 3 16660644059373478631
21267235 1 18412826888777415536
22224240 67 16558746823817643143
232437 2 18409730660208051410
23521765 1 18341895194640665634
23581129 1 18409448089539595302
246663 6 18060421321763023950
33684 2 18410573985151464130
4325135 7 18409449189088250534
59682541 35 18343864445836231770
67123 10 18410575097553255566
8209 1 18410573989446424935

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
32.49
0.93
0.61
6.95
0.15
0
-5.83
-0.64
-0.27
0
0.03
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.985

> <PUBCHEM_SHAPE_VOLUME>
216.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$