387316
  -OEChem-06042102403D

 79 82  0     1  0  0  0  0  0999 V2000
    6.5859    2.5991    0.0557 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    2.1714   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523    3.2694    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -2.0266   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457    3.4548   -1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0178    3.1753    1.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    2.3772   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   -0.2506    1.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -0.3508   -0.8341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8120   -1.6841   -0.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7017   -0.2535   -1.1543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5072   -0.3858    0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0620   -0.2960   -0.0619 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7175   -1.4680   -0.0516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3922    1.0413   -0.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5472   -1.7572    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -1.6304    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    1.0383   -1.9153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1968   -0.2174   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.8359   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655    1.2165   -2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810   -0.3471    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -2.9416   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -2.6915    0.2865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2708    2.2809    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651   -1.4917   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135    0.8821    2.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    2.1465    1.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0417   -2.5202   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497   -3.0036    1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -1.3877    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -1.2830    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2236    0.0761    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    1.0937   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    0.4650   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.0833   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    0.4758    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -0.6938    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4471    1.0012   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -0.9574    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533   -2.7022    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -1.5866    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -2.5460    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    1.0049   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -0.7638   -2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430    0.8270   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -0.0679   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -1.5736   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725    2.2065   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    0.4872   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492   -0.4359    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435   -1.2470    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -2.9892   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -3.8573   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -2.9952   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198   -3.5717   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    3.1758   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315    2.4813    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0442   -1.5884   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553   -2.4413   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6312   -1.3815   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875    0.9542    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3473    0.7888    3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608    2.1300    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -3.4605    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -2.3874   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    2.9574   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -2.1061    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -3.5237    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -3.6806    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984    4.0671    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.5489    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -0.4197    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    0.3132    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    0.4628    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861   -0.8397    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524    0.7044   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    1.3388   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9740    3.1782   -2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 34  1  0  0  0  0
  2 18  1  0  0  0  0
  2 67  1  0  0  0  0
  3 28  1  0  0  0  0
  3 71  1  0  0  0  0
  4 32  2  0  0  0  0
  5 79  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 74  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
387316

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.38
18 0.28
2 -0.68
28 0.28
3 -0.68
31 0.06
32 0.57
33 0.3
34 0.11
4 -0.57
5 -0.68
6 -0.65
67 0.4
7 -0.65
71 0.4
74 0.37
79 0.5
8 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
4 1 5 6 7 anion
5 9 10 14 19 20 rings
6 11 12 13 15 18 21 rings
6 13 15 22 25 27 28 rings
6 9 10 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0005E8F400000004

> <PUBCHEM_MMFF94_ENERGY>
100.6033

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17748826315432479442
10369192 42 17989205941274961967
10554248 39 17560804286839092958
10693767 8 9943524081738200636
11007060 377 18113050541507562291
11456790 92 18114732734922671346
12013929 29 18058457499802513560
12677640 9 17902797693080121542
12760667 363 9079119976866964142
13761468 95 10375609083665493635
13782708 43 11169913892234591138
14068700 675 7997977855680998374
14347332 77 9439413427930856030
14394314 77 18342461443262028352
14849402 71 18339927111824755161
14856354 85 17418087767832386775
14904525 67 18200875076169062600
15183329 4 18412539929597115784
15510800 12 8502113889294510296
15519825 34 15647060416354277464
15840311 113 18338804407510061765
16994733 274 17989202634054964834
17686467 74 18188772872647773435
18393751 57 18333453136137424059
2026 5 8142074356644995137
20691028 202 18341328981271859008
21033648 29 17604427389116517605
21033650 10 15051189942721692370
22122407 14 18272376377610360888
23569914 152 8024264751775348168
2748736 6 18341324557276053176
2838139 119 17774996903707055808
328310 630 18273496762631475857
3418910 222 17917998274431911089
392239 28 18260265201211605045
397830 11 18186525414217576202
4093350 32 17846786187629006134
4169191 19 18408602573872627076
42767 39 9439400195131322860
5104073 3 17242448309254901371
5223283 242 18127141780204747358
5364581 5 17895760732794358980
5718773 13 8862949368707862312
57816373 69 11169906170431778976
6608658 132 16343711988661684571

> <PUBCHEM_SHAPE_MULTIPOLES>
663.36
21.34
3.89
1.89
29.96
1.55
0.11
19.51
5.99
4.03
0.81
-2.6
0.63
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1365.198

> <PUBCHEM_SHAPE_VOLUME>
384.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
