158067
  -OEChem-10171907083D

 22 24  0     0  0  0  0  0  0999 V2000
   -2.3597   -2.6384   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -0.8441    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -1.4904   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -1.0693    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    1.7798   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    1.1179   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -0.4076    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.9843   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.8875   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -1.1771    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    1.6151   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    1.2577   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -0.5473    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    0.8464    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    2.9725   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.2622    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    2.6992   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    1.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158067

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 0.18
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 -0.17
5 -0.17
6 0.08
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
6 4 5 6 7 8 9 rings
6 6 7 10 11 14 15 rings
6 8 9 12 13 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>
0002697300000001

> <PUBCHEM_MMFF94_ENERGY>
47.7042

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696599540681360
10616163 171 18412265051405419630
10967382 1 18410855477334424231
11132069 177 18410287029954914912
11471102 20 18409727382973678012
12032990 46 18410577279470683336
12251169 10 18411700984569947535
12403259 226 18411130338083332113
12555020 224 18410001131499805111
13140716 1 18412267267428585875
13288520 33 18340207397369266174
13675066 3 18131061628723658298
13690532 89 18410292501590087137
13862211 1 18412260666771116663
14115302 16 17968103065799571839
14144814 61 18410575067536126289
14965852 173 18411699910854627222
15042514 8 18337957895769831315
15196674 1 18410856551050134309
15442244 35 18410573959766775768
15536298 74 18341893004750858568
16945 1 18410575054661793249
17492 89 18337391672682260178
17802600 8 18411133632291047472
17804303 29 18412829062215301700
18186145 218 17749383776143181982
18522853 276 18413106169025649625
19141452 34 18272091643043908055
200 152 18131347501177193705
20281475 54 18338800116679561748
20510252 161 18272371936756828625
20645477 70 18411982451358007726
21267235 1 18410301301983702202
21501502 16 18410295847580789228
221490 88 18336272357101947170
23366157 5 18041839640443464772
23402539 116 18343576340068131183
23463225 33 18409167710027698916
23557571 272 18202572752370897900
23559900 14 18413665812587482560
2748010 2 18411134774752322340
2871803 45 18261105283776839275
296302 2 8790882990776206465
335352 9 18338516331015688477
3545911 37 18411419548743983584
4214541 1 18410855434363697728
474 4 17241335818795158508
5104073 3 18412545405252715856
54173680 148 18337674247138514851
559249 180 18189892020306636386
633830 44 16877948234910737612
69090 78 18412823603586142615
7364860 26 18341331210138767896
77779 3 18410576188654446220
8809292 202 18334861644538512851
9709674 26 18341899575629133838
9981440 41 17396704654421128896

> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
9.07
2.25
0.61
2.36
0.33
0
2.99
0
-0.53
0
-0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.461

> <PUBCHEM_SHAPE_VOLUME>
190.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$