10945331
  -OEChem-10111915193D

 32 34  0     0  0  0  0  0  0999 V2000
    6.1597   -1.7462    0.1127 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.8839   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    0.7292   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    0.1131   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    0.2452   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978   -0.0693    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    2.2710   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    2.1162   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    2.8870   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.9233    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -1.0484   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -0.3509    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.5571   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    0.3078    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -1.6640   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -1.1203    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450   -1.3265   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -0.9859    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -1.6081    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.9670    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    2.9094   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    2.6124   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    3.9663   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    1.9191    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -1.6034   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.0216    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -0.3470   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    0.8452    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -2.6698   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -1.3397    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011   -1.7065   -1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0247   -2.2073    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10945331

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
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 0.18
19 -0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
4 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 2 3 4 7 8 9 rings
6 5 10 11 14 15 18 rings
6 6 12 13 16 17 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>
00A7033300000001

> <PUBCHEM_MMFF94_ENERGY>
65.842

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12247670595664877910
11543360 7 15068627118715611033
11578080 2 17631429303252150929
11796584 16 17313095393367713771
11809386 21 18043525019758897458
12032990 46 18408605859501502776
12236239 1 17846500383209300271
12363563 72 18334021600680400153
12403259 118 13830128421085702203
12553582 1 18340780315788723039
12596602 18 16630526266946514962
12633257 1 15266783351058716939
12760667 363 18408603638966552635
12892183 10 15338849633356133183
12916754 54 18411419484356657392
13103583 49 17275113833574980683
13288520 33 18409168783558279461
13544653 18 18409449197683602693
13583140 156 15338549440938391923
13685833 64 18261678168522678331
13862211 1 18410852174594777110
1420 369 18411983571953958263
14252887 29 18412262869608947520
14341114 328 16200436913337081178
14386348 63 18259986002499177947
14508225 48 18187639193700758629
14849402 71 16916491693022635576
15188451 53 17060048298800119095
15196674 1 18411698768767976812
15352361 1 18409730681355755827
15880784 105 17988923392092151650
17349148 13 17749395832401342058
17357779 13 18261942016542065309
17492 89 18266176120184099970
17539 30 18189608354870640653
17780758 139 17774724168925450107
17870717 6 17167861967849530363
1813 80 18341909505756864365
18222031 100 18339633533597899560
18927931 339 18338802212766222158
19141452 34 18273217469914824269
193927 3 18260839197488589178
200 152 18260827102902784221
20028762 73 18060132176165660446
20261772 1 18131629006551336046
20281389 69 10952041248259944862
20281475 54 18411986883516324221
20645477 56 10592038055401742698
20645477 70 18117270561650503957
21267235 1 18412268328855453822
21756936 100 14188425227636751274
221490 88 18340768127336194324
231179 274 11023836066980638221
23175994 123 18186521042542073677
23402539 116 18408321055824742034
23522609 53 18053698886966943056
23559900 14 17894911888132058096
2871803 45 18261106361876986178
2916195 48 8934992668541013942
3004659 81 17894347791459064718
312423 11 18335433352352380204
314173 85 18341900675235304165
314194 84 18339926029471410147
3421961 26 18339361993065583281
351380 3 18411418418735353898
3737641 26 17986685774640675694
465052 167 18340774839637251471
5104073 3 18270955736021223272
5283173 99 18116136797553652045
7064713 232 17131836481949723399
76465 3 18411978061621524950
77188 2 18409730698525848701
7808743 9 10519691289995873426
7970288 3 18409448111184237379
83771 10 18342457049393465121
8863177 126 17679036039236723747
9709674 26 18337958874863878774

> <PUBCHEM_SHAPE_MULTIPOLES>
392.88
12.14
2.43
0.99
5.02
1.43
0.09
-10.13
1.2
0.04
-0.25
-1.02
-0.26
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.402

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$