73914
  -OEChem-04262421583D

 26 26  0     0  0  0  0  0  0999 V2000
    0.2992    1.8639   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -1.0969   -0.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7174    1.0504    0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    0.2659    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -0.3794    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -0.7679    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316    0.6573    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    0.1877    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -1.1659    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    1.1268   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -0.1480   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -1.6045    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    0.6881   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -0.6776   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    0.8923    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    0.9431   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022   -1.0161   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.9875    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.3988    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -1.4016   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -1.9211    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    2.1939   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -2.6678    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    1.4097   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -1.0192   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3374   -0.7013   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73914

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 0.66
12 -0.15
13 -0.15
14 -0.15
2 -0.65
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.57
5 0.06
6 0.06
7 0.42
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000120BA00000001

> <PUBCHEM_MMFF94_ENERGY>
26.8941

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 16660652893994638421
11471102 20 18408886248151947012
12107183 9 17693382131452051875
13167823 11 18342454867977561207
13690532 89 18412826893425498859
14123238 8 18040715878891810695
14251717 144 18411420609437498850
14252887 29 18060428992901902766
15196674 1 18410575072094753091
15242433 33 18411702101272234495
15375358 24 18260833717099971650
15477762 27 18408887309309601534
17834072 33 18342457079669063967
17834072 8 18335697205288849933
18186145 218 17530678818560661027
200 152 18273495671804572219
20279233 1 17894638062312611018
20645477 70 18411138009063520102
21267235 1 18412271614352454374
22485316 2 18411417319265521399
23402539 116 18131346402330379789
23402655 69 18411982464047340942
23557571 272 17168137910602129876
26918003 58 18333731321078846186
2871803 45 18260830363120799394
33824 294 18408321077827547602
4047638 21 9151170957219329654
42 15 18411139125812506559
4214541 1 18410856543056168737
42788 4 18410575093258294759
465052 167 18201726145650549630
5104073 3 18411700980723335113
522135 26 18408886235209081350
5374978 207 18412537704914365312
77779 3 18409730660086381333

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
11.2
1.47
0.6
10.91
0.07
0
-2.05
0.32
-0.66
0.01
-0.06
-0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.715

> <PUBCHEM_SHAPE_VOLUME>
155.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$