443403
  -OEChem-10091914443D

 37 41  0     1  0  0  0  0  0999 V2000
   -1.5262   -1.0753    1.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -3.0063   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    0.6167    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    0.8528    0.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.5196    0.6419 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7124   -0.5352   -0.5482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2383   -1.6682    0.8089 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2515    0.9384   -0.4196 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.2454    0.5715    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -0.2365    1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.9390   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    1.6985   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    0.0859    1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -2.5500   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0420   -1.0059   -1.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    0.1850    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -1.9240   -1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    2.5021   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    0.9791    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    2.1519   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -1.2640   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -2.3285    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917    1.4419    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -1.1091    2.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.6016    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    1.7634   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    2.9723   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.6297    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733   -0.8683    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -3.4443   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674    1.7856    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -0.6406   -2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -2.2871   -2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    3.3847   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    2.7866   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.6081   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7800   -0.2243    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443403

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
11 0.14
12 -0.14
13 0.27
14 0.42
15 -0.29
16 0.08
17 -0.29
18 -0.15
19 0.08
2 -0.68
20 -0.15
3 -0.53
31 0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
37 0.45
4 -0.9
5 0.14
6 0.14
7 0.28
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
5 1 5 7 9 16 rings
6 4 5 6 8 10 13 rings
6 5 6 7 14 15 17 rings
6 5 6 8 9 11 12 rings
6 9 12 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006C40B00000001

> <PUBCHEM_MMFF94_ENERGY>
148.8086

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.287

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16558456539535830676
10948715 1 18131347484050221504
11578080 2 17487344982831639248
12035758 1 18198630921739665754
12326174 3 17197396855493799542
12423570 1 11410865856580745970
13140716 1 18117285950123070265
13172582 1 18408046220888804001
141345 1 8426423641079978326
14178342 30 18120660119744620537
144361 1 17767428015858739154
14817 1 8838581067804130110
15852999 172 18131634465132872522
15881359 60 18338500989529741629
16945 1 18041289798049424104
20905425 154 17684368352048917362
22112679 90 18122063375363581378
22802520 49 17472714528666338853
2334 1 17829062248382113137
23388829 49 17402887220761279200
23419403 2 17194303890968010434
23559900 14 16318929787094528018
2748010 2 17973731268306460853
34934 24 17831869318747687917
427121 178 17989210321893307147
4340502 62 17561083588487855379
495365 180 17696453101936426105
5845 1 13625219946324587866
7364860 26 17691398612238257345
81228 2 17910642643871653282
84936 31 17127312906176030783

> <PUBCHEM_SHAPE_MULTIPOLES>
389
4.05
2.83
1.61
0.49
1.07
-0.05
-1.9
1.55
1.13
-1.2
-0.71
0.4
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.958

> <PUBCHEM_SHAPE_VOLUME>
201.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$