14178852
  -OEChem-04232418313D

 42 46  0     1  0  0  0  0  0999 V2000
    3.7418    2.7534   -0.6380 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -2.7538   -0.6369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    2.7534    0.6365 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -2.7538    0.6328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7991   -0.0002   -0.6858 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -0.0003   -2.7728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7940    0.0001    0.7085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -0.0016    2.7791 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    1.7139    2.5077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -1.7130    2.5085 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    1.7150   -2.5101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -1.7116   -2.5120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    0.7918   -0.6010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7369   -0.7921   -0.6009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7395    0.7914    0.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7399   -0.7924    0.5994 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2375    1.1200   -0.2413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2373   -1.1202   -0.2409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2396    1.1201    0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2401   -1.1201    0.2380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7079    1.5003    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076   -1.5010    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    1.5004   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -1.5013   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -0.0002   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -0.0004    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    0.6692    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -0.6689    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735    0.6700   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -0.6681   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    1.1250   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -1.1254   -1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528    1.1250    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.1270    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089    2.5510    0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    1.1007    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -1.1016    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -2.5517    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    2.5512   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    1.1011   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -1.1022   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111   -2.5522   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  0  0  0  0
 18 25  1  0  0  0  0
 18 28  1  0  0  0  0
 19 26  1  0  0  0  0
 19 29  1  0  0  0  0
 20 26  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14178852

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 -0.14
11 -0.14
12 -0.14
17 0.43
18 0.43
19 0.43
2 -0.29
20 0.43
25 0.58
26 0.58
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
7 13 14 17 18 25 27 28 rings
7 15 16 19 20 26 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00D85A2400000001

> <PUBCHEM_MMFF94_ENERGY>
152.7092

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 15841557353091693442
11552529 35 17677630802808787051
12107183 9 15360198755959321420
12403259 415 18410569591400355557
12403814 3 17894917330556800437
12553582 1 18410576188480600269
12788726 201 18269558247351168441
13224815 77 18341331170955969872
13583140 156 17603301570123048097
14289901 80 15841548591363606465
15788980 27 18410571768958888918
17349148 13 18410844469312275490
17492 89 18410295830190722539
18186145 218 18341897398127674166
21033648 29 18261103063136582349
21864079 5 18410860961981618756
22393880 68 18187082862665713390
23559900 14 18339924818870764614
460360 51 18041266695351565747
469060 322 17460316779397262395
508706 21 18410569583021300741
5104073 3 18187368683796276945
633830 44 18186807932792043034
6823239 73 18272662259481953392
9709674 26 18411138021784573334

> <PUBCHEM_SHAPE_MULTIPOLES>
639.82
12.24
2.7
2.46
0.03
0
0
0
0
0
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1300.53

> <PUBCHEM_SHAPE_VOLUME>
365.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$