40468
  -OEChem-10171906483D

 22 23  0     0  0  0  0  0  0999 V2000
    0.9249   -2.4467   -0.3685 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    2.9551   -0.0208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.1340    2.3053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -1.9756    0.1002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353   -0.5153    1.6735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    0.2596   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    0.0787   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -0.8419   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    1.5451    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -0.1097    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    0.0981   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -0.6587    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891    1.7281    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -0.2787    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -0.0710   -1.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    0.6262    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -0.2594   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    0.2437   -2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    2.7224    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -0.0560   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069    0.7879    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -0.3892   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40468

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 -0.15
12 0.18
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 8 9 12 13 16 rings
6 7 10 11 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00009E1400000001

> <PUBCHEM_MMFF94_ENERGY>
50.2525

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18408328808451753544
11582403 64 16383599130991619701
11640471 11 17488762184199322153
12236239 1 17632859749802452205
12553582 1 18341896234635116494
12596599 1 17918276458561443454
13140716 1 18340198700456540026
13296908 3 18040713666756890814
13538477 17 17060622213266567067
13581323 91 15719386274012459569
13965767 371 16481950179760166651
14817 1 15099932705734353009
15219456 202 18040711489229486437
15309172 13 18338234976366665998
15375462 175 15864064399389086577
15775835 57 17418103151692765777
16945 1 18339635736921468740
1813 80 18058747788463078382
18186145 218 18272932764711172652
19049666 15 17822560612783220137
19422 9 17632573876837532447
200 152 18201706345724292087
20645477 70 18337376184681544366
21041028 32 18341620256794538480
21061003 4 18408887317303398255
21639500 275 18268418212790915020
22112679 90 17203322321145213225
23175994 123 18260830371373143524
23184049 59 18413673521504970658
232386 152 16415185823819324303
23526113 38 17968640683861885665
23557571 272 16732989768624062468
23559900 14 16878216473088392386
23598291 2 17917714604051191213
23728640 28 15672663197516786755
2748010 2 18266441145414571956
31174 14 18188778378025297417
3286 77 18260840327481739123
350125 39 17400923497521225092
474 4 17628902723777562784
6049 1 17821727247378194429
6992083 37 17774999089887568525
77492 1 17632856464210564637
81228 2 18046905970537929772
8272917 22 18271821090105467675
90316 7 16559031558421187747

> <PUBCHEM_SHAPE_MULTIPOLES>
359.2
6.47
2.22
1.63
0.28
0.77
-0.23
-2.26
-0.99
-2.13
0.05
2
-0.18
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.009

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$