33100
  -OEChem-10171906453D

 22 23  0     0  0  0  0  0  0999 V2000
    1.0014   -2.5194    0.2729 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    0.3358    1.9796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.1267   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    0.1933   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.2493    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -0.0606   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131   -0.9467    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    1.4419   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    0.1848    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -0.1254   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.8382    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    1.5505    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -0.0025   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    0.4103    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    0.3951    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.1586   -2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    2.3430   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.2715   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -1.7163    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    2.5225   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -0.0548   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833    0.4950    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33100

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
1
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
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
5 -0.15
6 -0.15
7 0.18
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 5 6 9 10 13 rings
6 4 7 8 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000814C00000002

> <PUBCHEM_MMFF94_ENERGY>
41.0732

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334007298623959836
107287 299 18040718056477257030
11471102 22 18187365415447132496
12202030 40 17096659703199429979
12236239 1 17917988386451298164
12363563 72 15503522489637652057
12491281 212 17417816183458028082
12932764 1 18060693979166861160
13296908 3 17240482502701987457
13538477 17 17632565085266083887
13581323 91 15213018262661420736
13764800 53 15769506373867904083
14144814 61 17917706911522138260
15219456 202 17748821912605503036
15279307 12 18060412525765441503
15309172 13 18334575771683829634
15653759 3 16805321089211672096
15775835 57 17632864113542102721
16752209 62 16630227157382135071
16945 1 18409163286169082086
17844478 74 17676488341159702373
1813 80 17842008689131437902
18175812 5 17385439938149026326
18186145 218 18413108385671775596
19049666 15 17460303352848862629
19422 9 17846777416430210886
200 152 18340192068831375535
20201158 50 17895467038303349218
20279233 1 17458057158041403579
204376 136 18262513831603195800
20645477 70 18262222327334861607
20715346 28 17530681021847332893
21618674 53 17632025242099526035
21639500 275 18337940303145592748
22112679 90 17560791117677617512
22926399 65 15626230099756744193
23236772 104 17917988403815855131
23402539 116 15051730850586043056
23493267 7 17132126744518990831
23557571 272 16588307142290546935
23559900 14 16081356403073112762
23728640 28 15165433177660534171
2748010 2 17833816189163742310
276578 36 16629979728136633423
458136 41 18262253174148605870
474 4 17914037961923037352
53748568 43 17989487424371725271
633830 44 18201169827020962628
77492 1 17917987286997673212
81228 2 13827557831614255357
8272917 22 18268993090343128127
88987 49 16056870308765156487

> <PUBCHEM_SHAPE_MULTIPOLES>
291.85
6.38
1.57
1.44
0.74
0.8
-0.07
-1.16
1.78
-1.5
0.16
1.97
-0.05
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.518

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$