63216326
  -OEChem-04262410193D

 18 18  0     1  0  0  0  0  0999 V2000
    2.0914    2.7499   -0.2296 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288   -0.1807   -0.3063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -0.3978   -0.9711 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -2.3086    0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    0.0911    0.3472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1787    0.0341    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    1.0396   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.4164    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943    0.3515    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318   -0.0876   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -0.4475   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -1.2606    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    0.4437    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    0.8906   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    0.8884   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902    0.7589    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    0.6459    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.7983   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  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  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63216326

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 0.18
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 -0.15
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>
03C49AC600000001

> <PUBCHEM_MMFF94_ENERGY>
22.5253

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15697993033548021835
11031198 65 18115315586763037804
11543360 7 18263630926964219111
12326174 3 18040986354789598976
13538477 17 17845929740215078143
15310529 11 18411980286694178513
15775835 57 18197784507770287636
16945 1 18410019865703726512
18186145 218 17313096428755388597
19026448 4 18040152929439484251
19026448 5 18413108364492195143
19765921 60 17769370857411295272
20361792 2 18266173920949419182
20559304 39 17989204837093424002
20645464 45 16878220960717189569
20645476 183 18201720712342502663
20645477 70 18335698330438873591
20653085 51 18187642445475855941
20671657 53 18265896860903644158
20715346 28 17241060884773512473
20820808 20 18196652019446760560
22096605 113 18263925604153698865
23552423 10 18272366528933728886
23557571 272 16878801533290483873
23598291 2 18128836156584886800
2748010 2 14708644860441022183
5084963 1 18272649000427248371
7364860 26 18411980282483652720
8030462 33 18130794476851028145
81228 2 17468472617423067408

> <PUBCHEM_SHAPE_MULTIPOLES>
240.73
5.5
1.93
1.09
3.94
0.38
-0.1
-0.19
0.67
-3.01
0.1
0.4
0.08
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.071

> <PUBCHEM_SHAPE_VOLUME>
142.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$