51693118
  -OEChem-10121907423D

 55 54  0     1  0  0  0  0  0999 V2000
   -3.7910    0.5564    0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9477   -0.0656   -0.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039    1.8175   -1.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054    3.7020    0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -1.1898   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.7813    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -1.3645    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -0.6049   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -1.8045   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471   -0.2212    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -2.0103    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625    0.0149   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -2.4307   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -2.6735    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311    0.3372    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    1.1507   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -1.4832    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -0.2738    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    1.7703   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    2.5946   -0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3203    2.9597    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.4283   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -2.1284   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053    0.1572    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -1.5405    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.4198    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -2.1112    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    0.1650   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192   -1.5337   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -2.7393   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -1.0502   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -1.0199    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    0.6811    1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -1.0808    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -2.7760    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174   -0.8987   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -3.3553   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -1.6739   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177   -3.5265    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -2.9651   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863   -0.4749    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2597    0.4664    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450    1.2571    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170    0.8619   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381    1.4203   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    2.0495   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -1.2053    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -1.7613    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    2.3413   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678    1.5091   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    3.4965   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1048    3.5706    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    2.0681    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    1.0029   -0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    3.9230    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  1  0  0  0  0
  3 54  1  0  0  0  0
  4 21  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  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 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51693118

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
17 0.06
18 0.66
19 0.28
2 -0.57
20 0.28
21 0.28
3 -0.68
4 -0.68
54 0.4
55 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
3 12 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0314C63E00000003

> <PUBCHEM_MMFF94_ENERGY>
15.517

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18410572852118939616
10087517 78 18335419080070229366
10454371 7 18411429418879653508
10669705 176 18411424982610667550
10730089 173 18409729564801389450
12596602 18 17458341944564753970
13167372 99 18260829320081978526
13403585 85 18409448098398854102
15419008 47 17917709128252960024
155225 5 18268711610982507008
15876981 60 18263646332553500631
18336668 15 18113620109879045269
19377110 9 17676477342534486618
20281389 69 18410571791325418554
20721686 56 18265611172843188539
20765182 40 18411695478912471682
21236236 1 18408321086290530806
21792961 116 17847066550594431662
22956985 138 17178012899884639211
445580 37 18337120012206136630
59567204 34 18410572885645403485
6299153 45 18041837304186796098
7062679 6 18335423474154212446

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
19.69
3.58
0.99
42.76
2.63
0
1.71
0.67
-6
0.33
0.29
0.28
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.067

> <PUBCHEM_SHAPE_VOLUME>
256.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$