71117837
  -OEChem-05112410503D

 36 38  0     0  0  0  0  0  0999 V2000
   -3.5946    1.9457    0.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -1.1266   -0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444   -0.0249    0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040   -2.0352   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -1.2811   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    0.2022    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    0.8057    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128    0.4539    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -1.4273   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950    0.7584    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.2664    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3797    1.1226   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.1502    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -0.0519    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.0651   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819   -0.8945    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    1.1386   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717   -0.7803    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    1.2529   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659    0.2934   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -2.8434   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -2.4520    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -1.0161   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -1.9196   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632   -0.3869    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9660    1.1770    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -2.4306   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    1.7937    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7335    1.9661   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737    0.4218   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004    1.4991   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336   -1.7372    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    1.8946   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -1.5273    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    2.0888   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    0.3823   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 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
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117837

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 0.02
13 -0.02
14 -0.07
15 0.07
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.05
20 -0.15
27 0.15
28 0.15
3 -0.66
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.26
5 0.3
6 -0.24
7 0.71
8 0.3
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043D2C0D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.6412

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17982167031633995447
10595046 47 18409730703347329626
10912923 1 18333730234900467746
10968037 39 18343864424962521879
11315181 36 18131635611936431824
11524674 6 15841553002675120991
12107183 9 17760646967505904234
12236239 1 18186801396046984314
12390115 104 17702399359782924865
12596602 18 17748830743074140376
13167372 99 18187364299051417996
13167823 11 18408884057998629746
13288520 33 18201718496714468319
13533116 47 17560240215841184798
14251752 14 18334007272474542828
14251764 18 18411139160420444091
14933364 13 17894631452516119876
15048467 5 18259984877022398645
15183329 4 18413393124929145592
15348495 7 14996577234360673148
17834072 33 18409448115952983810
17844677 252 17917152792586077856
19489759 90 17989488519551481955
20281389 69 18187363229261702372
20511986 3 18336252527195736990
21033648 29 16081636885722467988
21150785 3 15339115758468056352
21267235 1 18270962470778180695
220451 1 15430033271156822090
22224240 67 15068624898644936881
23402539 116 18343015614237934103
23536379 177 18260266352268102146
23559900 14 18059004102920261673
29717793 49 18413393138251891286
300161 21 18407757054131808450
3004659 81 18410577267561682034
335352 9 18343299280539580573
34797466 226 17346608512483728236
3545911 37 18343303660514555386
4073 2 17749958872892208794
4214541 1 18412546517997313312
4463277 17 18187364337341866836
5104073 3 18335421305290362352
542803 24 18334295383819109002
559249 180 18410007749643565591
59755656 520 17167860881080412675
6327066 14 18119526527942150109
67856867 119 18265616661875300428

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
18.52
1.58
0.82
11.74
0.18
0.04
-4.18
1.87
-1.15
0.07
-0.19
-0.15
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.338

> <PUBCHEM_SHAPE_VOLUME>
217.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$