40500
  -OEChem-10171906533D

 22 23  0     0  0  0  0  0  0999 V2000
    0.0484   -2.7119   -0.0106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    2.7116   -0.0124 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718   -0.0008   -2.8415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    2.7195    0.2397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -2.7189    0.2401 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    0.0004    0.3651 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    0.0011    2.4353 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2263   -0.0002    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -0.0003   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.2080    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    1.2079    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -0.0007   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755    0.0002    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185    1.2082    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186   -1.2079    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.0002    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.0003    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.0006   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -0.0001   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.0006    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.0009   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    0.0001   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40500

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 8 10 11 14 15 16 rings
6 9 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00009E3400000001

> <PUBCHEM_MMFF94_ENERGY>
56.9272

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410569600575358954
11582403 64 16163767131241272637
11640471 11 17631738286734340417
11796584 16 16443615793110698906
12236239 1 17703787024744499295
12390115 104 17763192732056668576
12553582 1 18341049606397271950
12596599 1 17989204824245946007
12633257 1 18261124001397322891
13140716 1 18266170824625684578
13583140 156 18341339933517598121
13965767 371 17057554464409442697
14178342 30 17982158221943096648
14790565 3 18338813290020375264
15219456 202 17968092040628961781
15309172 13 18409166640443633691
16945 1 18410566289229400744
1813 80 17914625964568129390
18175812 5 17676204693135112359
18186145 218 18342458170585501868
18219364 16 18261384581036241383
18785283 64 18042698380125099948
19049666 15 17677880241434181141
19422 9 17847057792106329335
200 152 18271514343546247855
20645477 70 18335970987478285215
20739085 24 18196672712899392426
21041028 32 18125445215775480672
21061003 4 18263928739442804255
21756936 100 17772205351211698424
22112679 90 17489860553254923185
22182313 1 18194107531181991742
23175994 123 18260267421340665828
23184049 59 18412268328369897346
2334 1 17905601452442129354
23402539 116 18272640247748064220
23493267 7 17023730230847944964
23526113 38 17896301541890624202
23557571 272 16950276287254855381
23559900 14 16443615793073911298
23598291 2 17846212306118867317
238 59 17757222198695525798
2748010 2 18051117109067752726
31174 14 18334300846548108778
3286 77 18261114023940555503
350125 39 17616255127232449872
458136 41 18263094360673149860
474 4 18128806633264855800
568465 68 18113346309998147787
6049 1 17749391425321674357
621550 5 17678757647402524086
633830 44 18059029374381197853
77492 1 17703785929490902597
81228 2 16463295706775652714
8272917 22 18342178817691881159
90525 40 17489863821930498015

> <PUBCHEM_SHAPE_MULTIPOLES>
404.1
7.58
2.57
1.74
0.53
0
0.66
0
-2.85
-3.1
-0.23
2.58
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.653

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$