63215876
  -OEChem-04182422033D

 18 18  0     1  0  0  0  0  0999 V2000
    1.7559    2.4086    1.4176 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -1.9268    1.8106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    1.0026   -0.9156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -1.8618   -1.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -0.0346    0.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1739    0.0687   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    1.2979    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.7507    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -0.6023    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    0.3475   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    1.1179   -1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -1.0670   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -0.3400    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    1.8182   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.1209    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -1.2187    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    0.4808   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    1.8729   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63215876

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
12
13
11
19
14
5
6
9
1
18
10
16
4
3
7
8
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 -0.15
11 0.16
12 0.36
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.62
4 -0.56
5 0.34
6 0.17
7 0.29
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 3 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03C4990400000002

> <PUBCHEM_MMFF94_ENERGY>
25.4479

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17750227174724031209
12423570 1 15869968510394357044
12524768 44 18335703896357253911
14761567 1 17755007606262542269
14817 1 13110406685023821522
15219456 202 18410012160711673980
16945 1 18201996659548622697
18380122 1 18048605012028026522
20201158 50 18411421670273309134
20645464 45 18261383485851352985
20645476 183 15430043175082647411
20871998 184 17686906420022815667
21040471 1 17603580807632845907
21947302 44 18338222847358157088
22802520 49 18115326508659214374
23211744 41 18191848205783971561
23526113 38 18338239262971114690
23552423 10 16808695327594903859
23559900 14 18044654197206354186
2748010 2 18113620122864023871
5084963 1 18259992543681329797
81228 2 17751654379571979843

> <PUBCHEM_SHAPE_MULTIPOLES>
240.73
3.75
2.21
1.49
0.57
0.13
0.31
-0.68
-0.47
-1.19
0.48
-0.35
0.32
1.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.504

> <PUBCHEM_SHAPE_VOLUME>
141

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$