10131112
  -OEChem-04232411263D

 32 34  0     0  0  0  0  0  0999 V2000
    3.3896    3.1004   -0.0761 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -2.3120    0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    1.0583    0.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.0248   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.6928   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    0.3674    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -0.0936   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    1.4279    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.0571    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -1.1313    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2479    0.2914   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.0002   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.2360   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -3.1647    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.9049    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.4775   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.4220    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -0.5300    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    0.7637    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    1.5093    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420    2.4134    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    0.0434   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.0156   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    0.4851   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.2315    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858    1.7396    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262    2.0608   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -3.0831    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -3.1413   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -4.1430    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -1.7261    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    0.6170    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10131112

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.15
11 -0.29
12 0.41
13 -0.15
14 0.18
15 -0.15
16 0.18
17 -0.15
2 0.03
22 0.15
25 0.27
26 0.36
27 0.15
3 -0.9
31 0.15
32 0.15
4 -0.09
5 -0.05
6 0.14
8 0.27
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 2 donor
1 3 cation
1 3 donor
5 2 5 7 9 10 rings
6 3 4 6 8 11 12 rings
6 7 10 13 15 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>
009A96A800000001

> <PUBCHEM_MMFF94_ENERGY>
26.335

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17545882629111509387
10608611 8 18265612263722826356
10967382 1 18338516335664109206
11471102 20 18337670811095723036
11578080 2 12513508459760323953
11582403 64 16374895277024066671
11640471 11 17559403448568378857
11725454 13 16807539869791384199
12236239 1 17774997930605139749
12390115 104 18049737509706924780
12730499 353 18188486849284384637
13134695 92 17972870363560479390
13140716 1 18336262440122661690
13583140 156 17240469334300863081
14787075 74 18200876296577350283
15309172 13 18335703810584566923
15342168 16 18336273422143599565
15775835 57 18202000997629206445
16945 1 18410293571517193134
1741750 31 18269273633143234328
1813 80 17338728058701491070
18186145 218 18341614784947752372
18219364 16 18334861610273492569
19049666 15 17316759863796434053
204376 136 18408888451048137743
20510252 161 17907860952631250450
21499 59 18411979157028018053
21501502 16 18265048223000809534
21524375 3 18342736321083510543
21639500 275 18337944593738527357
22094290 62 18410011035646494240
22182937 141 18267871772718179272
2255824 54 18269556035495433207
23184049 59 18334575715970600016
2334 1 18193838382466144798
23419403 2 15003885937279254465
23558518 356 17972036105076536362
23559900 14 18272374205211515676
238 59 17829568874123651877
25 1 18410855425926789518
2748010 2 18267029534343034886
3060560 45 18268143167359258246
350125 39 18193284206883021930
474 4 18412825772149105233
5104073 3 18191296277724428488
6333272 397 18411140233903604059
633830 44 18129955485329079101
74978 22 18411983598187751806
77492 1 17702937016462416535
7832392 63 18338516443254517500
81228 2 17828485008982827443
8272917 22 18125445203138439909
84936 182 18202274805910297016
9981440 41 17269723070008860840

> <PUBCHEM_SHAPE_MULTIPOLES>
341.76
6.85
2.97
0.96
0.59
0.96
0.01
-4.98
-0.15
-1.11
0.08
0.97
-0.31
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.699

> <PUBCHEM_SHAPE_VOLUME>
190.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$