59366727
  -OEChem-04262419243D

 22 23  0     0  0  0  0  0  0999 V2000
    2.3319    1.7172    0.1858 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -0.5024   -0.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    1.7061    0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -1.4593    0.5724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071    0.1104    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    0.4643    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    0.0616   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -0.5920   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    1.1060   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -1.2283    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.7631   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -1.5713    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -0.5755    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -1.2006   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.1461   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    2.1586   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -2.0263    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    1.5378   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -2.6134    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -0.8427    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.8920    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -2.2253    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59366727

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.36
22 0.36
3 -0.51
4 -0.99
5 0.05
6 0.46
7 0.2
8 0.45
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0389DD4700000001

> <PUBCHEM_MMFF94_ENERGY>
22.0833

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18342459227152841960
10465860 250 18341044130134160440
10608611 8 18340201989968958841
11543360 7 16588600802026198678
11769659 78 18340484564256402039
12032990 46 18411986866193646935
124424 183 18410008814816060439
12932764 1 18336554896792664685
13296908 3 18410292553129694713
13690532 89 18410292506243880527
14144814 61 18411702097098352617
14252887 29 17846223228885397518
14325111 11 18411701032078559261
14965852 173 18411138056370918087
15219456 202 18341611572254419889
15375462 189 18114744832859275698
15442244 35 18411703162240082264
15536298 74 18342738559078054336
16945 1 18270410390437166373
17804303 29 18410860953486292061
18186145 218 17749102318219714013
19422 9 18261398866049969189
200 152 17775278383495516397
20201158 50 18343306946212178647
20281475 54 18335987553045599039
20645477 70 18342457066605054654
20871998 22 18058458616767848966
21501502 16 18340492273854684085
21501925 9 18341606040758289040
221490 88 18264215879576278522
22485316 2 18408321086221828982
2255824 54 18114185276320128534
23402539 116 18130499761360718453
23463225 33 18410576180127756814
23552423 10 18189054368486870725
23559900 14 18412259519993366336
2748010 2 18339922735373990485
5104073 3 18341053003483866689
5902787 121 18410570691396974858
69090 78 18272085037331251519
7364860 26 18270682111870585240
76465 3 18270952548649457135
81228 2 17700433389784279808
8809292 202 18335145318701931379
93112 12 18409450314401304533
9709674 26 18265053720015798467

> <PUBCHEM_SHAPE_MULTIPOLES>
256.44
7.24
1.74
0.67
1.6
0.16
0
-2.24
0.04
0.43
0.18
0.17
-0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.826

> <PUBCHEM_SHAPE_VOLUME>
147.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$