54705763
  -OEChem-04262410053D

 27 28  0     0  0  0  0  0  0999 V2000
   -2.4579    2.5091    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -2.0926   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.3811   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -1.5186    0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -0.5324    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    0.8287    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    0.0187   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813   -0.9373    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250    1.7749   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    1.3716   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.1678    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    0.2043   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088   -1.2343   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -1.7877    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    0.6089   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -2.0025    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    2.8396   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    2.1567   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -2.4929    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342    0.4408   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -1.9346    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -2.3076   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -2.2737    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    0.1419   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2501    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    1.2273   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270    2.5941    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54705763

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 0.05
12 -0.14
13 0.62
14 0.37
15 0.37
16 0.15
17 0.15
18 0.15
19 0.37
2 -0.57
20 0.15
27 0.45
3 -0.84
4 -0.55
5 0.12
6 0.03
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 cation
1 4 donor
6 4 5 6 11 12 13 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0342BE6300000001

> <PUBCHEM_MMFF94_ENERGY>
53.6287

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413102849380069544
10616163 171 18412266095277527974
10967382 1 18050286959923233825
11132069 177 18337667525535483856
11769659 78 18410007749669556074
11806522 49 18336262465528533238
12032990 46 18411985766940683374
12932764 1 17418083352151844326
13296908 3 18412263913528716726
13380535 76 18197776596788077349
14144814 61 18410855456118187154
14325111 11 18410575050693886560
14965852 173 18411981351640339657
15196674 1 18410573972630637062
15442244 35 18337390427256911898
15536298 74 18270682090527429136
16945 1 18338517563718807241
17804303 29 18342462551267566344
18186145 218 17894911776816122038
18522853 276 18411699915181171657
19422 9 18334297548261054150
19591789 44 16181029043143514280
200 152 17988634233998956735
20281475 54 18408604743131557830
20510252 161 18343585139733492720
20871998 184 18202002131357972783
21267235 1 18410020926930147418
21501502 16 18410018766155324764
21501925 9 18338791325176834530
23402539 116 18271518784611296271
23463225 33 18409450267483685838
23557571 272 18271818921273389140
23559900 14 18198338452057945198
2748010 2 18411692218563081332
3312278 4 18412827954134818992
335352 9 18050285869260055900
5104073 3 18411980235291715474
54173680 148 18410857620654999777
7364860 26 18124595546611697960
8809292 202 18333735749232566691
9709674 26 18410017641380607122

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
6.77
2.23
0.59
3.71
0.16
0
-1.84
-0.02
-1.13
0
0.03
0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.592

> <PUBCHEM_SHAPE_VOLUME>
159

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$