11041666
  -OEChem-04232422413D

 23 23  0     1  0  0  0  0  0999 V2000
    4.2806   -0.4409    0.3846 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519    2.3731    1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -2.8997   -0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    0.5650   -0.5706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0758    0.3104   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    2.0396   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602   -0.3483    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    0.5267   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -0.1288    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    0.2927   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.3628    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -0.1519    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085   -1.7750    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    0.3398   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    2.2221   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    2.7016   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -0.1402    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -0.1383    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811    0.8743   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -0.2772    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    0.4616   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.7028    2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    3.3085    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11041666

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
8
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.36
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.15
23 0.4
3 -0.56
4 0.14
5 -0.14
6 0.28
7 0.2
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00A87B8200000001

> <PUBCHEM_MMFF94_ENERGY>
30.2468

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18261384594322368722
12423570 1 13359974714833285229
124424 183 17488450880985606432
12500047 106 18267012873974781648
12716758 59 18199476467122946532
13380537 58 18268717108197091829
14128692 85 17968934330759959134
14289901 80 18410288147221230240
14617773 55 18041856111014946788
15279307 12 18115585933289677946
16945 1 18412271631120587701
17844478 74 17418380215722147984
18534176 82 18202278074295648884
19026448 4 18201997708232572066
20871998 184 18408890620360270999
21061003 4 16773804735410832010
22112679 90 18041008336137022204
228727 97 17825974763812081341
23402539 116 18271231743219845973
23419403 2 16531661625892811901
23493267 7 17988083271188365274
23557571 272 18202289121342015264
23559900 14 18199744757652910538
2748010 2 15521812074817222339
305870 269 17619916054239499849
568465 68 16988292000443383566
6992083 37 18042127557311638652
7364860 26 17333937950732692363
81228 2 18342465850303557737

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
5.15
2.12
1.15
4.53
0.59
0.04
1.12
-0.45
-2.76
-0.08
0.32
-0.26
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.904

> <PUBCHEM_SHAPE_VOLUME>
150.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$