13743
  -OEChem-04262411323D

 36 36  0     0  0  0  0  0  0999 V2000
   -3.2170    0.0435    0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    0.2357    2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -0.1510   -2.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    3.8430   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.2375   -0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8461    2.0609    0.8382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330    1.8680   -1.3138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -0.0885    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    0.0665    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.4511    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    0.3816    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -1.7936   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    0.7598    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    0.5488   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -0.3042    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -3.3023   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    2.6775   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241   -3.6629   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -0.4941    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668   -1.9907   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877   -1.8378    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.4641    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    0.0762    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -1.4554   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.3046    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    0.0247   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708   -1.3931    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -3.8208   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -3.6644    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    2.5949    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    2.2598   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -3.1896    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -3.3417   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -4.7464   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4443    0.5285    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829   -0.3934    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13743

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
13 0.57
14 0.57
15 0.28
17 0.69
19 0.78
2 -0.57
3 -0.57
30 0.37
31 0.37
35 0.37
36 0.37
4 -0.57
5 -0.57
6 -0.49
7 -0.49
8 -0.8
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
6 6 7 9 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000035AF00000001

> <PUBCHEM_MMFF94_ENERGY>
41.7867

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13730867491921395184
12969540 37 18410848871686285967
13134695 92 18336271145594265167
13955234 65 18337965587765582371
14817 1 9251352379100064196
15906896 17 17262999659394469902
16945 1 18129077022772355952
17539 30 17760644763807885710
1813 80 18262235500052202050
18186145 218 17385442129468518667
20600515 1 17412478926320493200
20671657 53 18339930286000466663
21524375 3 17465660491237861501
2255824 54 18412832399447316127
23419403 2 17913185608229555752
23559900 14 18409166606574668283
3060560 45 18337110193415201068
458136 41 18194413401082372339
7364860 26 18409172138012179105
77188 2 18265901254850120028

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
6.9
3.85
1.41
11.33
1.32
-0.01
-6.77
-0.34
-5.69
0.95
-0.41
0.44
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.174

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$