2746311
  -OEChem-09192610413D

 46 48  0     0  0  0  0  0  0999 V2000
    1.6904    1.6526    1.7006 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -2.1429    1.3219 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    0.3653   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    2.6541   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -2.5760   -1.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -1.1930    0.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    1.7210   -0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    1.5632    3.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.8171    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474   -0.4765    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    1.6699   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    1.6758    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    1.6490    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.7404   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994    1.7164   -1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    1.4983    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -1.0885   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    0.8862    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.4072   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    1.6453   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    1.7906   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -2.1674   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.7326   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725    0.2093   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -3.6724   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    1.6015    1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -3.9476   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093   -1.2666   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -3.1853    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    1.7333   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    2.5071    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -2.1060   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -0.8420    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    1.4158    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -0.8865   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.8021   -3.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    0.9122   -3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    2.6950   -3.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759    0.7097   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3979    0.6597    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -4.1587   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -4.6679   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896   -1.4211   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421   -1.7420   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9267   -1.7752    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -3.1914    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 26  3  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2746311

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.2
10 0.12
11 0.09
12 0.41
13 0.07
14 0.17
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 0.63
21 0.14
22 0.71
23 -0.05
24 0.28
25 -0.15
26 0.48
27 -0.15
29 -0.11
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
4 -0.57
41 0.15
42 0.15
46 0.15
5 -0.57
6 -0.55
7 -0.62
8 -0.56
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
5 2 23 25 27 29 rings
6 7 11 12 13 14 15 rings
6 9 10 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0029E7C700000005

> <PUBCHEM_MMFF94_ENERGY>
77.036

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18411693283894351332
104564 63 18121214539781754142
10675989 125 14090476707034527374
108634 29 18341900692510619310
11370993 70 18339355275562535561
11513181 2 18201997703411117967
12156800 1 17552689993645774310
12422481 6 18192739905883608475
13402501 40 18412261765971456163
13583140 156 18058997390272051645
14279260 333 17702382858919500118
144659 178 18338518655042135357
14787075 74 18130777971676772981
17357779 13 18051394452017341270
17492 54 18114169818543264071
21133410 90 17272298118131732363
23419403 2 16914246575117785378
238 59 17686309020463670292
3052486 1 18040997401229504962
35225 105 18201438137632488061
392239 28 18200879465582778395
469060 322 17459736198713243812
7237137 82 18266475355350869476

> <PUBCHEM_SHAPE_MULTIPOLES>
571.95
8.74
4.36
2.06
1.9
4.06
0.35
-0.6
-0.46
-3.1
0.57
-0.07
-1.57
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1207.838

> <PUBCHEM_SHAPE_VOLUME>
321.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$