70014677
  -OEChem-04192411033D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.2945    0.0595   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    1.8185   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -1.6798   -0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227   -1.0700   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.2059    2.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -2.1875   -0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    1.9108   -1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213    0.2978    1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    0.2419   -0.7714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3495    1.1431    0.2387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9668    0.6686   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -1.1323   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.9685   -0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.6413    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    0.3711    1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    1.7180   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.9018    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    1.4576    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.1476    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -2.9845    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556    0.6783   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    1.9186    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.7452   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997   -1.8916    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    2.4848   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2747    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -0.0539    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207   -1.9607   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -0.6861    2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -3.6858   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -3.0798    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -3.2747   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70014677

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
39
36
7
63
48
58
14
33
37
52
46
67
59
44
65
53
61
55
68
69
29
62
38
16
50
51
20
6
41
34
57
21
66
30
56
12
54
28
24
49
64
18
43
35
40
10
60
4
42
17
31
11
23
22
26
32
8
47
45
13
5
27
25
9
1
15
19
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.34
11 0.09
12 0.66
13 0.63
14 0.08
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.28
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.5
29 0.5
3 -0.36
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.57
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 4 6 12 anion
3 5 8 15 anion
6 11 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
042C56D500000003

> <PUBCHEM_MMFF94_ENERGY>
53.1734

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.95

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410562994957920616
11471102 22 18259707804730012192
11640471 11 17846507997400157587
12251169 10 18413388713686567796
12382932 28 18342736299803710030
12553582 1 18260274053128730844
12596599 1 17988648458756840582
12633257 1 18131068182622199616
12714826 92 14779269708954807353
12788726 201 17345732197321340559
13032168 30 18055627562819908066
13296908 3 17313105258833823520
13764800 53 16200164196056980841
14178342 30 18337112362104672954
14787075 74 16908039909457387244
15309172 13 18335699477199831662
15375358 24 17895187775240083804
15422964 175 17749967556487626419
16945 1 18340206293652335492
18186145 218 18202005447610912004
19433438 48 18342167882415157474
200 152 18270948159287345703
20279233 1 16660635267549075916
20645477 70 18187911872858246550
23184049 59 18195817271278029589
23493267 7 16487263174659405838
23557571 272 15913057576649960685
23559900 14 17274548616068601286
2748010 2 17760073030983960926
458136 41 18409740560455607502
5104073 3 18272080626494745682
81228 2 17532647919485587452

> <PUBCHEM_SHAPE_MULTIPOLES>
364.64
7.82
2.31
1.4
1.39
1.25
-0.49
-1.22
-2.13
0.85
0.45
-1.56
-0.13
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.62

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$