68466544
  -OEChem-04252402083D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.5475    3.2529    0.5783 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    2.1018   -1.2181 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -2.2249    0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -1.1414    1.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202   -0.9158   -0.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6913    0.0375   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -0.1803   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.0324   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.5306    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -0.3512    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    1.0835   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    0.5753   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -3.0569   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.2087    1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    2.0484   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    1.1536   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.9717    1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.5267   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    0.5376   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.5451   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -1.6230   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    0.6083    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    1.6662    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128   -1.3962    2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    0.7118   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014   -2.6286   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -3.8322   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -3.5688   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.0667    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    1.5210   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    2.5894   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    1.4254    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68466544

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
3
11
21
7
13
17
12
10
5
4
8
16
9
19
6
15
2
18
14
23
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.12
12 -0.15
14 -0.15
15 0.29
16 0.18
17 -0.15
2 -0.18
24 0.37
25 0.15
29 0.15
3 -0.57
32 0.15
4 -0.55
5 0.2
7 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 3 acceptor
1 4 donor
5 4 5 7 9 10 rings
6 7 10 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0414B77000000001

> <PUBCHEM_MMFF94_ENERGY>
43.54

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.46

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 14830710356070311018
11725454 13 15550452892479139738
12423570 1 13747583852440276451
12491281 212 18336822086998546116
13024252 1 16736068516971976030
13380537 58 18057299868650289906
13464514 151 18055924186087898764
13583140 156 16625419147821609338
14004458 79 17481948600735918511
14617773 55 17606098805087478562
14713325 29 18192737693827412884
14787075 74 16308531241488241470
14817 1 13104482305798679899
15490181 8 18336817602983948551
15534591 1 18114467871998895644
15906896 17 18263632013058499891
16945 1 15795379183370083074
17357990 137 18263629715240447024
19837323 101 18270668878796238767
20510252 161 17679862884058032288
20511035 2 18340472379555905354
21503847 285 17549548410111787297
21524375 3 18337939109113048957
23419403 2 17399854411035280579
23557571 272 17481691375339843328
23558518 356 18337660911629070703
298252 57 18413666911513599724
3250762 1 18266480736149027095
430814 3 18187353299260156809
6442390 28 18131357431816906271
7364860 26 17626371334408789229
81228 2 17411042242590895399

> <PUBCHEM_SHAPE_MULTIPOLES>
342.74
4.98
3.34
1.69
1.22
0.46
0.33
-6.35
-0.4
1.54
-0.69
-0.68
0.31
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.893

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$