56695427
  -OEChem-04232416023D

 34 34  0     0  0  0  0  0  0999 V2000
    5.3760    1.3352   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    1.9558    1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4898   -0.7656    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.4847    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.7704    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568   -0.4909    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    0.1687    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -0.4576    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -1.1646    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    1.1889   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -1.4778    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    0.8757   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -0.1315    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4074    0.1093   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -1.1136    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223   -0.6293    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    1.9737   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -2.4422   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -1.9847    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    2.2317   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -2.5210    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    1.7189   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    1.4701    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335   -1.7647    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -1.3022   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -1.2080    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491    0.0845   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    1.5541   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    1.7995   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    3.0522   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -2.9855   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -3.0296   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586   -2.3014   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56695427

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.45
14 0.57
15 0.51
16 0.51
17 0.06
18 0.06
19 0.06
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.37
3 -0.57
4 -0.46
5 -0.55
6 -0.49
7 0.1
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
6 7 8 9 10 11 12 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>
34

> <PUBCHEM_CONFORMER_ID>
03611A8300000001

> <PUBCHEM_MMFF94_ENERGY>
55.5505

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187360983294402541
10912923 1 18187361017685425802
11287383 113 18343303686822390346
11315181 36 18410576192896815529
12091667 2 17530686485478301944
12107183 9 17762338015735386946
12236239 1 18201722876995411290
12403259 415 18342729745483630728
12507557 5 18411699881075011145
13288520 33 18409167718775648711
13631057 29 18339920519582699155
13862211 1 18408318896131717786
15196674 1 18410011001191920722
15778101 99 18270123409534207833
15788980 27 17385445393015948444
17834072 33 18410575115176320892
17844677 252 18341620321472190456
19489759 90 17967813846843618178
200 152 18343864420008236675
20645477 70 18059019380673016254
21236236 1 18409448085381979435
21267235 1 18410581707603188003
21709351 56 18187079559625035316
23081809 10 17531248336310323262
23402539 116 17313101930139061436
23402655 69 18339357470290589948
23557571 272 18272656735953628613
23559900 14 18339913943971717505
34797466 226 17417822789719447452
350125 39 18411420648192333857
3545911 37 18411698760288779493
4214541 1 18411136931063275141
42788 4 18409730660360674946
4325135 7 18408605876786834878
474229 33 18411982481306883502
5104073 3 18410008793494257498
542803 24 16487259875966182610
7495541 125 17489023885236006386

> <PUBCHEM_SHAPE_MULTIPOLES>
358.46
14.33
2
0.77
11.79
0.03
0.08
1.48
-0.03
-2.52
0.27
-0.7
-0.22
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.509

> <PUBCHEM_SHAPE_VOLUME>
204.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$