3496889
  -OEChem-04162409493D

 51 50  0     0  0  0  0  0  0999 V2000
  -11.1441   -0.2758   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9011   -0.6470    0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771    1.4205    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.4741   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    0.4085   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.3228   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.4399    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -0.5595   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8611    0.3885   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    0.2870    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739   -0.3989    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.5915   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    0.4919    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090    0.2545   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7310   -0.3016    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592   -0.6232   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9915    0.5529   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277    0.1982    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1841   -0.0132    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.1102   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2798    1.0572    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    1.0608   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    0.9692    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.9848   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -1.1367   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887   -1.0506    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -1.2238    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -1.1965   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    1.1170    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564    0.9723   -0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.9074    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.9680   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1671   -1.0203    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2261   -1.0844   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137   -1.2268   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -1.2585    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3918    1.1409    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990    1.1495   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    0.9088    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145    0.9102   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7353   -0.9986   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7774   -0.9347    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544   -1.2759    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742   -1.2422   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0369    1.2369    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0068    1.1409   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9186    0.3105   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490   -0.7943    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2873    0.5918    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3227    0.6019   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 48  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
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  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
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  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
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 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
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 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 49  1  0  0  0  0
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 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3496889

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
16 0.06
17 0.28
18 0.66
19 0.28
2 -0.43
3 -0.57
48 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00355BB900000001

> <PUBCHEM_MMFF94_ENERGY>
5.3734

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410012130456907854
14251764 46 18186519904153992627
14251920 1 18412544307065043378
15061470 23 18272087184804648873
15510794 2 18334581239488973179
155225 1 18412825824891713464
21362267 2 18059276747344953201
21362267 313 18190456065449948577
22224240 67 17458062677217057498
232437 2 18409729555942468455
23521765 1 18341894090834064070
23581129 1 18409449184756255783
33684 2 18410855460128168290
67123 10 18410855464428403847
8209 1 18410856559639789571

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
42.72
0.86
0.6
19.66
0.08
0
2.09
-0.33
-0.56
0
0.03
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.387

> <PUBCHEM_SHAPE_VOLUME>
237.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$