18101
  -OEChem-10171906443D

 22 23  0     0  0  0  0  0  0999 V2000
   -4.0461   -2.0324   -0.3575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -0.3811   -0.0535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    0.1206    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.2812    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    1.1689   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -1.0827    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -0.8245   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    1.5422    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278    1.0139   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -1.2375    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -0.6691   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    1.6977    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.1893   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    0.5919    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    2.1125   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -1.9152    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -1.8146   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    2.4262    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    1.8366   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -2.1782    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    2.6782    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    0.7278    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  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  2  0  0  0  0
  4  8  1  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  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18101

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.18
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 -0.15
8 -0.15
9 -0.15

> <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>
000046B500000001

> <PUBCHEM_MMFF94_ENERGY>
41.6452

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412827992800632831
11046707 91 18271805752513503103
11132069 177 18410853231140537472
11401426 45 18334855005088466904
11769659 78 18408598171536267275
11806522 49 18335982051577536742
12251169 10 18410015394785260953
12932764 1 17531524278583270525
13288520 33 18342741810310145310
13760787 19 18335984181654494771
13760787 5 17167867439848537158
14144814 61 18409167675425146608
14325111 11 18409450284336650212
14576447 43 18335415807231614870
14965852 173 18410855438885453457
15196674 1 18410575114907412436
15442244 35 18120936105536290210
15536298 74 18413107290603028896
16945 1 18263087763186632337
17834072 33 18408889559788146796
17862501 102 18335133198631087842
18186145 218 17385721417457588371
18522853 276 18411699876764024744
19026448 4 17561362860056659232
19050596 39 18409732863125133449
19422 9 18410296921127324055
200 152 18408880763331140511
20279233 1 16200432450897702525
20281475 54 18261949661689327298
20300324 65 18412546526223225059
20871998 184 18060137648317063031
21267235 1 18409739473143332679
21501502 16 18408888425362846961
221490 88 18190749815264050578
23402539 116 18411131441873440614
23402655 69 18188206503034941669
23463225 33 18336547127180956558
23557571 272 17989210321698270953
23559900 14 18341885320643123952
2748010 2 17255969394836478185
2871803 45 18262510507087784983
3286 77 18337668715368226916
3312278 4 18412263917670540971
3545911 37 18411700941688982765
4214541 1 18411700958858321940
465052 167 17984707981267134087
4990 188 18272662212416629070
5104073 3 18411699902422936136
57096353 35 18263368138667435997
573450 72 18335974273333683386
58051976 100 18410292501906598605
77779 3 18413109442212488334
9709674 26 18410581686197280550
9981440 41 17469888148360689672

> <PUBCHEM_SHAPE_MULTIPOLES>
291.85
8.47
1.79
0.7
3.76
0.07
0
2.29
0.46
-1.53
0
0.04
0.01
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.767

> <PUBCHEM_SHAPE_VOLUME>
157.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$