46495238
  -OEChem-05052416243D

 39 40  0     0  0  0  0  0  0999 V2000
   -9.4558   -0.4983   -0.0812 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751    0.5602   -0.0715 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -1.4123    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.6273    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    0.7056    0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -0.4637    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    0.0534    0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520    0.5658    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -0.3527    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -0.1871    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4262    0.3983    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    0.4020    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696    1.4258    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441   -0.9321   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7308    1.1230   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2053   -1.2350   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -0.4703    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1487   -0.2075   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.8382    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -1.4660    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511    0.8731   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049   -1.1181   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3016    1.2210   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785    0.2255   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    1.2296   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    1.2004    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471   -0.9849    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -1.0191   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    1.6992    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575    2.4668    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755   -1.7812   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -1.4734    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4656    1.9226   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5325   -2.2704   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -1.9208    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785   -2.5169    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    1.6696   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660   -1.8928   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.2668   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46495238

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.19
10 0.57
11 0.12
12 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 0.19
19 0.3
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.19
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.06
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.55
6 -0.37
7 -0.51
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
6 11 13 14 15 16 18 rings
6 17 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
02C5760600000001

> <PUBCHEM_MMFF94_ENERGY>
55.4786

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18054222408344314787
10299344 5 18411418410145023070
10319688 140 14332585353882040908
10904742 90 18334574637691858994
11315181 36 18272373066971251577
11638347 137 16298380242021118760
11719270 70 18131632266611147654
12082328 90 18271806779311484309
12089408 11 18410575067483216234
12643181 29 17385446544373464387
13885169 127 18409167688864098709
14118638 360 15647324196039347384
14251764 18 18410856563945306407
14251764 46 17060339625882777238
15461852 350 17203602710286378957
15510794 2 18411704271085637982
15840311 113 18334579075279000628
15849732 13 18413388743519087828
15980000 95 17530686502210747700
16120349 18 18261673761548784988
18006028 8 17775283854630139592
20238998 120 18411981360489867432
21150785 3 18409730659743561656
21315763 28 18410855447343818016
21362267 313 17969494914492368912
22224240 67 17530965782653652658
232437 2 18411138026591353886
23521765 1 18341894086539090274
249057 3 15936416662379649854
335352 9 18411136952379726415
33684 2 18260266347661852898
4073 2 18041284369411605842
4325135 7 18409167714839527108
5758199 1 17675924283273498155
67123 10 18410855468718096390
8209 1 18410573985151451138

> <PUBCHEM_SHAPE_MULTIPOLES>
452.68
34.84
1.38
0.59
5.34
0.03
0
-0.6
-1.02
-0.01
-0.01
0
0
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.74

> <PUBCHEM_SHAPE_VOLUME>
253

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$