65833
  -OEChem-04262421223D

 40 41  0     1  0  0  0  0  0999 V2000
    1.3310    0.5231    1.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -1.3226    0.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    3.7173    0.5269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.5998   -0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5170    1.9547   -0.8490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5980    0.7704   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770    2.5878   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    0.2791   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -0.0673    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    0.5868    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.3356   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -1.7887    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -2.2520   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    0.2828    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -0.6396   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   -0.3302    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.3979   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -3.1679    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520    2.6827   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    0.7990   -2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.4080   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    2.9979   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.9046    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    1.0717    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -0.6040   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    4.4357    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.1471    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -1.3243    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -2.8730    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -1.7382   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -2.8547   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    0.5249    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -1.1192   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -0.5672    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -1.8434   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -0.3113   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207   -1.7370   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -3.7687    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -2.5976    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -3.8520   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65833

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
9
11
8
6
2
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 -0.15
12 0.3
13 0.3
14 -0.15
15 -0.15
16 -0.15
19 0.1
2 -0.66
20 0.1
21 0.1
24 0.15
25 0.15
26 0.36
27 0.36
3 -0.99
32 0.15
33 0.15
34 0.15
4 0.03
5 -0.19
6 -0.2
7 0.37
8 -0.03
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 cation
1 3 donor
6 8 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001012900000001

> <PUBCHEM_MMFF94_ENERGY>
46.2872

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17842804855519128329
11680986 33 18191026909395419658
12326174 3 18040151833658516377
12423570 1 13604645279081362844
12553582 1 18265050241124008659
12759256 9 18408324375955852703
13132413 78 18200038313270071600
14955137 171 18196397881857709042
15209289 33 18201436935132004242
16945 1 18335132137484054136
1813 80 18199480878439598782
19765921 60 17842568619469557761
20645477 70 18188195607467783303
20671657 1 18339083816443966014
20711985 327 18340209587507181622
21061003 4 18262519187021284111
21330990 113 16700347304373441406
21524375 3 17769662223560863213
22112679 90 18053971496492480828
2255824 54 18413111688153440543
23402539 116 17823984420597068730
23419403 2 14208078885728522243
23557571 272 17976259037223077118
2748010 2 18120343529083324212
305870 269 18266466588378957037
4340502 62 18050574238213365547
576247 118 18043540408225610151
589210 1 17975978979343084710
6443956 14 18265332807380660429
7364860 26 18410577326747115037
81228 2 17468196639366367380

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
5.38
3.2
1.34
2.36
1.18
0.05
-1.96
-0.58
-2.9
-0.11
0.33
0.24
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.486

> <PUBCHEM_SHAPE_VOLUME>
204.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$