132043367
  -OEChem-10111915043D

 32 34  0     0  0  0  0  0  0999 V2000
    3.9663    3.1626   -0.5364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -0.9824   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -0.7609   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.1915    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -0.3923    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.0588    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -2.3428   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -2.1214   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -2.9124   -0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.9449   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -1.1616    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    1.4112   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.5033    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    1.5128   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -0.5936    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662    2.2016   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    0.2871    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    0.7437    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    1.6396    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.8516    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -2.9913   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -2.6022   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -3.9688   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    1.5621   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -2.1973    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    1.8857   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -1.5435    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702   -1.1900    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    3.2532   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262   -0.1484    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505    1.1732    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8446    2.2550    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132043367

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
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>
07DED26700000001

> <PUBCHEM_MMFF94_ENERGY>
67.7962

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17259625842235823943
10608611 8 18120657925300577509
12107183 9 17974278825023039562
12173636 292 18269547411359222302
122479 349 18408887360195419258
12363563 72 8142082100095560425
12390115 104 18199206112059281825
12403259 118 18335973203744460225
12403260 363 18411407419471470775
12592029 89 18337112267589389450
12596602 18 17168144567733139609
12760667 363 8430330025489275537
12788726 201 17983002650810415654
12892183 10 17894635872127274899
12978246 48 18410293609739934536
13140716 1 18335136522856790002
13583140 156 17313648370217195075
13785724 45 17834110845538314898
14123255 52 18412262835106745183
14251764 75 18267318692558114352
14341114 176 18186807945692613497
1454969 45 18341334509206303831
14767858 380 18200576099980407495
14787075 74 18271805757262092587
14790565 3 18341621416652285129
15188451 53 15647628864598917785
15196674 1 18410012139163159801
15342168 16 18411703183994279477
15342816 4 8502376667650515626
17834072 32 18412265051341693748
18186145 218 18059305261631797694
18222031 100 12468644940788273691
18785283 64 18338518513086655454
19784866 9 18340764832321052570
204376 136 18342459231611495291
20645477 56 18341896320096235470
20715895 44 18121494657713037617
21033650 10 15768956604942124920
21524375 3 18342737416458783823
21652331 79 18335420183702991253
21709351 56 18339072692594876799
21864079 5 18410855503352303972
22950370 63 8934999291480570719
23227448 37 18341331192652359277
23402539 116 18130496483461680615
235170 7 13830127248185499841
23558518 356 18044375169817423546
23559900 14 18196372507317765063
245318 6 17606699164285975604
335352 9 18411980231324029118
350125 39 18270119166475427211
351380 180 18260829272014399105
351380 3 11314314944532737937
394222 165 18336543820135825899
474 4 18340206293478229595
474229 33 18412262857220222871
5104073 3 18334012821572069168
633830 44 18200878379129892207
636775 72 17331118807837943904
7808743 9 18195246839623863192
7832392 63 18337950207767263284
7970288 3 8358254826317793217
9999458 23 18260551087288955990

> <PUBCHEM_SHAPE_MULTIPOLES>
392.88
10.84
3.05
0.76
1.39
0.25
-0.02
7.3
-2.02
-0.8
0.75
-0.1
-0.04
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.669

> <PUBCHEM_SHAPE_VOLUME>
204.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$