68053575
  -OEChem-04262415263D

 34 36  0     0  0  0  0  0  0999 V2000
   -5.2721    0.5999    0.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    1.2084   -0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -0.9242    0.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384   -1.5448   -0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -1.5143   -0.8218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    1.1081   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -0.2324    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -0.0308    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    2.0462   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -0.6814    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    0.2428    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -0.2993    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    2.4170   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    1.5820   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    0.3543    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -0.2009    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -1.2165   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    0.0748    0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818   -0.8593    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592   -2.1296   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061    3.0870   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -1.7209    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    3.1122   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    2.1773   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    2.8670    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    2.2942   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    1.0754    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -1.7598   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721    0.5701    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -2.1433   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -1.1134    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8618   -3.1863    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4123   -2.0327   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796   -1.6171    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68053575

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
4
7
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 0.09
12 0.05
13 0.26
14 -0.15
15 -0.15
16 0.54
17 0.16
18 -0.15
19 0.16
2 0.05
20 0.3
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
4 -0.73
5 -0.62
6 -0.15
7 0.23
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
040E6A4700000001

> <PUBCHEM_MMFF94_ENERGY>
50.4658

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18335420174970339548
12032990 46 18411702050054347748
12236239 1 17023185977535561426
12403259 226 18409442574928934876
12596602 18 17131836477623283123
12623949 98 17560251240811179502
12916754 54 18411140264300918145
13140716 1 18262803006854842851
13288520 33 18409731733670066805
13583140 156 16200148751544475619
13675066 3 18131064931005103497
13685833 64 18334861658119714547
13740256 8 18409169939163087799
13862211 1 18260824899553309370
15196674 1 18409167748930421813
15880784 105 18059859484433245939
17349148 13 17821731615338666202
1813 80 17967533475889936828
18222031 100 18186237338007772980
18785283 64 17914599786637238512
19141452 34 18202843266369809031
193927 3 18334304196870571427
200 152 18131067130218042321
20028762 73 18341893043211210679
20374829 77 18333448742506413317
20645477 70 18262236732602008925
21033648 29 17631432515138101872
21267235 1 18409736192205101943
2297311 6 18341339898857205084
23402539 116 18408036308541874887
23522609 53 18119280352552506972
23557571 272 18341619153251473212
23559900 14 18408599292470282977
25147074 1 18262817232045717477
26918003 58 17775284945783609923
29717793 49 18412541050920703263
335352 9 18408604743564419221
4340502 62 15123798404842664599
465052 167 18339648926771699399
5104073 3 18129940066559874426
542803 24 13614520770568304578
59755656 215 18334572404851820095
7364860 26 18339081613717288476
7495541 125 17846774139628412690
9709674 26 18262804098034959707

> <PUBCHEM_SHAPE_MULTIPOLES>
385.8
12.81
2.03
0.8
2.88
0.54
-0.03
-7.44
-1.05
1.17
0.43
-0.64
-0.02
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
850.45

> <PUBCHEM_SHAPE_VOLUME>
209.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$