46948697
  -OEChem-04262404513D

 43 46  0     0  0  0  0  0  0999 V2000
    0.6645    0.2635    0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379   -3.0854    0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421    2.6986   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -0.8215   -0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991    2.0881    1.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4584   -0.9665   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -0.9732    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.3595    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -2.0954   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -2.1601   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.0632    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    0.9511    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -3.2712   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -3.3057   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -2.0531    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563   -0.4898    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.9768   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    1.5151    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    0.8041   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413    1.1301   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -1.4579    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    0.1620    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    1.5576   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229   -1.1319    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947    2.4791   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6674    2.0945    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    3.6683   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -2.2057   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    2.0876    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -4.1848   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -4.2348   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -0.0527   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    0.5522   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    1.5255    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.5452   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -2.4791    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9129    0.3984    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369   -1.8847    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    1.5896   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6475    2.5591    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651    4.5522    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966    3.4899    0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    3.8508   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3 25  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948697

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.28
10 -0.15
11 -0.01
12 0.05
13 -0.15
14 -0.15
15 0.54
16 0.12
17 -0.15
18 0.16
19 -0.15
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.42
26 0.16
27 0.06
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
5 -0.62
7 0.14
8 -0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 6 7 8 11 rings
6 16 19 20 21 22 24 rings
6 5 12 17 18 23 26 rings
6 6 7 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02CC615900000001

> <PUBCHEM_MMFF94_ENERGY>
80.9573

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410575097797050502
10190206 1 18130525067229457416
10411042 1 17692535512084944326
10675989 125 18195249905823863169
10816530 90 18337957767126424030
11136131 41 18262511486403931362
12107183 9 18188757380700633138
12293681 160 17775291585998566834
12403259 415 18336838498337732819
12422481 6 17676481740264395956
12769317 202 18130499794902714592
13540713 4 18337127691112757395
14790565 3 18192999442309886092
15081414 286 18342470222079391041
15183329 4 16128661851101848628
15196674 1 18410294671123772955
15927050 60 18339923826908659206
15961568 22 18186523202552285293
1601671 61 18335983168532829836
18608769 82 18268153231153603747
19053607 189 18339068311618218616
19611394 137 17680163042701962291
20554085 129 17846201286092616274
21033648 144 18343310275392477859
21033648 29 18040724624030852803
21279426 13 18272944821280679422
21756936 100 18340761645407807087
21859007 373 18270391819690058720
22121540 332 18340209587976817372
22393880 68 17560231548000835710
23559900 14 18125438605789949419
23569914 152 17125377731741856036
2747138 104 18042989704021009635
2748736 6 18336537261694403509
2838139 119 18342167912611725942
3411729 13 18334573521411474442
4058900 60 18334585615939172706
4073 2 18259991461882691787
44249763 50 17773866679037073598
5104073 3 18260833644681575091
5265222 85 18122634014031564972
5385378 56 18341341041239813466
5911458 16 17532104963264474772
7288768 16 18113899364484432971
7808743 9 18336262431147696019
9981440 41 18334579070372279163

> <PUBCHEM_SHAPE_MULTIPOLES>
528.08
17.04
4.11
0.92
2.09
0.69
0.01
-17.31
-0.73
1.32
-0.54
-0.83
-0.25
1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1179.788

> <PUBCHEM_SHAPE_VOLUME>
280.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$