3688303
  -OEChem-04242423483D

 49 52  0     0  0  0  0  0  0999 V2000
   -3.5427    0.7672   -2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -1.6288   -0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -0.6798    0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -1.0981    0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695    3.1437    1.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -0.7305    0.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    1.0237   -0.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.3305   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -2.2436    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -0.1178   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -1.3235   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -2.2825   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248   -3.6050    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    1.1409   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    0.6151   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -1.5807    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -3.5653    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   -4.2386    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    1.5052   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    1.4010    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    2.3891   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372    2.2474    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4341    3.1913    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -0.2305    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6657    0.1303    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.8305   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    1.4348   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197   -0.3888    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    3.2237   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -1.7329   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -4.1271    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    1.5216    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355    0.9852   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    1.9279   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029   -2.5937    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -4.1140    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -5.2745    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    0.7140    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    2.4892   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -2.0423    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    2.2257    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1848    3.9172    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    2.1046   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    0.1937    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -1.4352    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   -0.3320   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    3.3867   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    3.9454   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    3.4164   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  3  0  0  0
  4 24  1  0  0  0  0
  4 40  1  0  0  0  0
  5 22  2  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  2  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3688303

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 -0.18
11 -0.09
12 -0.18
13 -0.11
14 0.18
15 0.57
16 0.48
17 -0.15
18 -0.15
19 0.09
2 0.33
20 -0.15
21 -0.15
22 0.16
23 0.16
24 0.72
25 0.17
26 0.17
27 -0.15
28 0.14
29 0.14
3 -0.49
30 0.15
31 0.15
35 0.06
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.46
40 0.4
41 0.15
42 0.15
43 0.15
5 -0.62
6 -0.62
7 -0.62
8 -0.24
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 cation
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
4 4 6 7 24 cation
5 2 8 9 10 11 rings
6 2 9 12 13 17 18 rings
6 5 19 20 21 22 23 rings
6 6 7 24 25 26 27 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0038476F00000001

> <PUBCHEM_MMFF94_ENERGY>
83.7992

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.923

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17904762529340002943
10493431 412 18337393730250338303
10595046 47 18189612933869825278
12107183 9 18191013514020372794
12390115 104 18411708664251294559
12422481 6 17458351814072806140
12616971 3 17385728010944603268
12925494 130 18412538842580129840
13140716 1 18046627807408623187
14068700 675 18195518419238576031
14118638 360 18118966034751486012
14790565 3 18266460897689779597
15021287 119 17095525106363510988
15183329 4 18408316688681876012
15338160 23 18338527429754519723
1577012 14 18333450963716882828
15778101 99 18411419497125170326
17844677 252 18263647423981283278
18393751 57 18261965029536077649
20691028 202 18340485577822055937
21130935 74 18409440411436341802
21236236 1 18409444825385991255
21756936 100 18202280273888311411
23559900 14 17975121351572377439
249057 25 17968376879161054302
283562 15 18336260249869656491
350125 39 18337674217516381141
4073 2 18411138044156422914
4144715 1 18337679723812758498
4258327 124 18113905995966646997
497634 4 18188202225347729022
5104073 3 18261103119783203256
5937810 71 18337403746684649284
5969126 39 18199740526609432263
7808743 9 18410853239746251049

> <PUBCHEM_SHAPE_MULTIPOLES>
561.05
17.42
4.76
1.23
35.18
2.17
-0.07
-11.54
-3.27
-7.79
-0.95
-1.65
-0.88
-2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1235.676

> <PUBCHEM_SHAPE_VOLUME>
301.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$