63094
  -OEChem-10171906503D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.3616    2.7186   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -2.7179   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -2.6662   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    2.6648    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   -0.0012   -0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    0.0001    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    0.0008    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    1.2079   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -1.2080    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239    0.0007   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    0.0008    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -1.2085    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226    1.2075   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198   -0.0007   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    0.0004   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    0.0006    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    0.0004   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    0.0005   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.0007    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -0.0010   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -0.0001   -2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    0.0003    2.1563 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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63094

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.18
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 14 rings
6 7 10 11 15 16 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>
0000F67600000001

> <PUBCHEM_MMFF94_ENERGY>
49.3657

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269816698062467426
10411042 1 18122344850805171691
10493431 412 18197789812767067801
11132069 177 18410295770202968541
11315181 36 18114178666602875716
12236239 1 17676487246127430632
12500047 106 18340763749999609212
12553582 1 18192715759588291787
13140716 1 18267028443774471065
13214271 11 18273210893687132028
13538477 17 18259980448953353320
13581323 91 18410570721345850646
14614273 12 18188767241538998709
15042514 8 18265339580692591291
15219456 202 17775287149223132470
16752209 62 18336256925131783523
16945 1 18410855465108846849
18186145 218 17917438579234913720
19049666 15 17845664629216758822
19422 9 17967532384994753378
200 152 16660356008786065478
20279233 1 17775287153365132062
20510252 161 18343023319498836529
20600515 1 18341620282733543804
20645477 56 18340209592129521137
20871999 31 18411139159987687260
22112679 90 18041006145476951908
2297311 6 18341906211917478438
2334 1 17978228593571810435
23402539 116 18412538825610659670
23419403 2 17416953101564613281
23526113 38 17488746645260586046
23557571 272 18272373070385425820
23559900 14 18200033928989281262
23598291 2 17822019747715009940
23598294 1 18336535066944516322
2748010 2 18122334951173845773
43471831 8 18335134267709400547
465052 167 17901119812930848555
474 4 17024881600554555212
5104073 3 18412541012128724648
573450 72 18261664909742084946
59755656 215 18411138000510710439
7364860 26 17838052598437940991
77492 1 17676205775398208000
81228 2 18339648948626077683
9709674 26 18271813376122983246

> <PUBCHEM_SHAPE_MULTIPOLES>
359.2
7.87
2.77
0.96
6.93
0
0
0
0
-4.11
0
0.78
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.54

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$