85716035
  -OEChem-09042106303D

 32 31  0     0  0  0  0  0  0999 V2000
    0.0956    1.0196    0.6835 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -1.0272    0.6882 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8905   -1.0540    0.9727 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8871    1.0652    0.9716 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.3749   -0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    0.3779   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    1.0083    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -1.0118    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    1.2212   -1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -1.2243   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761    1.2689   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -1.2770   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    1.0034   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -1.0018   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566   -0.6519    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4544    0.6584    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -0.0172    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    1.6836    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    0.0147    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -1.6847    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.2409   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.5350   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -2.2450   -1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841   -0.5403   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    2.3103   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.6398   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157   -2.3195   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -0.6499   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    1.7139    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    1.2143   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381   -1.7101    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9852   -1.2125   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85716035

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
6
17
10
9
27
44
33
12
30
24
50
38
28
23
48
39
19
3
35
45
34
42
31
14
51
15
41
29
25
47
13
21
2
20
49
16
43
55
37
56
22
36
8
7
40
58
52
57
54
4
53
5
26
32
46
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.23
11 0.23
12 0.23
13 0.25
14 0.25
15 0.57
16 0.57
2 -0.23
3 -0.27
4 -0.27
5 -0.55
6 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
051BEC4300000001

> <PUBCHEM_MMFF94_ENERGY>
2.4079

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
10613725 11 18410574006626287658
10753850 27 17677039176144310634
11315181 36 9439404632386083079
11458722 120 18409168830824103357
12730499 353 14996278128817408872
13177829 73 18272939306321163921
13533116 47 18409162234761853256
14123256 10 9367342634914640626
14251752 14 18412263930392185233
14251764 18 18410855494493181750
15183329 4 18060430109524684981
20281389 69 18335702762955853949
20621476 66 18411987996356023973
20621476 8 18186798063231334629
21095086 128 15646773392538081457
22224240 67 13183015229667777918
22896161 15 8862941675915117197
23218964 4 18411418431688334029
23272321 79 9439411232764419030
23402539 116 17989204884628351181
246663 6 15719113547810212920
3009799 131 15698002933626876739
328311 84 16805323288387772210
347723 3 18410856568229724362
559249 180 18272930557283170575
59755656 520 17749390395205140139

> <PUBCHEM_SHAPE_MULTIPOLES>
334.71
23.94
1.64
1.05
0.04
0
-0.02
-0.06
-6.44
-0.02
0.12
0
0
-2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.051

> <PUBCHEM_SHAPE_VOLUME>
222.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$