15996835
  -OEChem-05132400473D

 46 48  0     0  0  0  0  0  0999 V2000
   -1.8968    3.3400   -1.6349 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -1.8390    0.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    0.7551    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478   -1.5194   -1.9496 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    2.2672   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    0.7484   -1.7542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -1.8656   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -2.3827   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -0.0618   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -0.2593   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    1.2377   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -1.3649    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -1.0976   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.5168    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -0.8212    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    0.4819    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -1.3215    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799   -0.4915    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687    2.0302   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    0.5048    2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -0.3806    2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    0.4495    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    1.5103    3.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -2.5271    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    1.0901    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -2.6635   -2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591   -1.0346   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -2.6921   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -3.2905   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -2.2978   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -2.1234   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    2.5321    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    3.2126   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -2.0112    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713   -0.5248   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -0.3467    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840    1.1361    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355    1.7438    3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169    1.1342    4.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958    2.4340    2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -1.8403    2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -3.3049    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -3.0013    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    1.9998   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    0.2651   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.2726    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15996835

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
9
26
24
14
4
16
19
12
18
6
22
10
23
1
17
2
27
21
8
28
7
25
15
13
20
3
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.38
10 0.41
11 0.12
12 -0.14
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.65
2 -0.36
20 -0.14
21 -0.15
22 -0.15
23 0.14
24 0.28
25 0.28
3 -0.36
30 0.4
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.82
5 -0.55
6 -0.66
7 0.37
8 0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 4 6 10 cation
6 12 17 18 20 21 22 rings
6 5 6 9 10 11 19 rings
6 9 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00F417A300000005

> <PUBCHEM_MMFF94_ENERGY>
89.1772

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 17631745842013967011
11552529 35 17846207916715304654
11578080 2 17699814532014778201
11582403 64 15336867080931993865
12422481 6 17901692379368481769
12553582 1 17968394419211404710
12633257 1 18199201589284620331
12788726 201 17896296087409395461
13009979 54 17698444669227628863
13135754 10 16879651279564159569
13140716 1 18119789341205733742
13544653 18 17822290201853202190
13583140 156 18339087106668535675
13965767 371 18055661459044407529
14251764 30 12252489772752752329
14790565 3 18046635778778169676
16752209 62 13191717945669314615
17492 54 14476671950476696121
20101258 96 18113612400571654124
20511986 3 18271799138105540912
20600515 1 16008751333242269711
20715895 44 17986686883348548905
20739085 24 18411986849747234894
21427221 339 18200891624592787280
23419403 2 16481854746103839589
23557571 272 15864339260374468670
35225 105 17607787431878832125
469060 322 18263628731840674816
484985 159 17024306323464674227
4921388 177 15285627768608028774
57527295 17 17171480499303129575

> <PUBCHEM_SHAPE_MULTIPOLES>
491.66
8.52
2.94
2.53
8.76
1.19
1.05
-1.31
4.6
-0.26
-1.08
-3.1
0.01
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.969

> <PUBCHEM_SHAPE_VOLUME>
278.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$