130490
  -OEChem-10171907463D

 33 35  0     0  0  0  0  0  0999 V2000
   -2.9539    3.6125   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    2.9311    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2575   -1.8078    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.5876    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.3066    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    0.9376    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -1.7041   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740   -1.7036    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -2.8880    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    0.5527   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    0.9166    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -0.8387   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    2.1567    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    2.1280    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    1.2285   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.6141   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    0.4754   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -0.9208   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110   -2.6583   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235   -0.9078   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779   -1.6382   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258   -0.9074    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -2.6579    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -1.6370    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -3.7807    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -2.9598   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -2.9586    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    0.9376    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    3.1083    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -2.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    0.9903   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130490

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
13 -0.15
14 0.14
15 -0.15
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 0.18
3 -0.18
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.28
5 0.14
6 -0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
4 5 9 10 11 hydrophobe
5 4 7 8 12 14 rings
6 12 14 17 18 19 20 rings
6 6 7 8 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0001FDBA00000001

> <PUBCHEM_MMFF94_ENERGY>
53.2369

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18262796259825392922
10319926 262 18196910238177676194
10411042 1 18338517564130900487
10608611 8 18411697686309741120
10616163 171 18339361868501176966
10967382 1 17905890279754303012
1100329 8 17614559242163345715
11578080 2 17531786027160631788
12403259 226 18412259566863778560
12500047 106 18266454296066283900
12553582 1 18194688287547823071
13004483 165 18341039830993612639
13140716 1 18411424985777149689
13583140 156 17096092359747938745
138480 1 16177069688950372485
13911987 19 17614279296063175924
14178342 30 18264753412134658672
14223421 5 18410574036844305888
14787075 74 17392481395312890763
14790565 3 18196378009619647553
14965852 173 18410856529775582512
15042514 8 18336835191065027177
15196674 1 18410575063916255660
15375462 6 18267021841787569404
15442244 35 18410292493496005224
16752209 62 18338504266637546755
16945 1 18266741461768867876
17492 89 18409449215243676242
17804303 29 18411423882318317694
18186145 218 17458619046932356370
200 152 18272643588969201367
20510252 161 18342177773598168537
20645477 70 18265323083190113247
21267235 1 18410019848471492883
21501502 16 18410014334060259644
21524375 3 17974010544576680293
221490 88 18409172134170821074
23184049 29 18411421713191216604
2334 1 18410575114844063433
23366157 5 18114180882780035964
23402539 116 18342731919290859999
23557571 272 18200880578253322212
23558518 356 18260555540832256496
23559900 14 18411971477758588984
23622692 118 18342727533712376470
2748010 2 18411414020730722653
2871803 45 18335132128709717639
3084891 72 17836078970892454528
3091708 16 9060661363154877281
312423 11 18261968413416113452
335352 9 18338798888350713372
34934 24 18120651332267386714
350125 39 18410581677501643120
352729 6 18196936574146987849
4214541 1 18338517435228549440
5104073 3 18411697656677195288
559249 180 18120087291366314234
7097593 13 17898840262963705194
7164475 11 18410571820604407556
7364860 26 18341050843484860328
7832392 63 18266175037588025656
81228 2 18333726940481586729
8809292 202 18408325462471899786
9709674 26 18411702101620478526

> <PUBCHEM_SHAPE_MULTIPOLES>
411.33
8.2
3.73
0.78
5.8
2.12
0
-3.35
0
-2.31
0
-0.59
-0.27
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.718

> <PUBCHEM_SHAPE_VOLUME>
234.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$