4421332
  -OEChem-10111915193D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.0018    4.2902   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    0.4758    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.4774    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.2208    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -0.2473    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.8707    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    1.8723    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.5690    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.5962   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652   -0.5959    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.5959    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -0.5948   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -1.2935   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2732   -1.2934    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.2938    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -1.2929   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769   -1.6422   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -1.6423   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.3098    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    2.4166   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    2.4192    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -0.3324   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.3320    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.3321    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.3303   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -1.5652   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -1.5650    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -1.5660    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -1.5644   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -2.1852   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8171   -2.1857   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  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  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  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>
4421332

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
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 -0.15
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 0.18

> <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>
004376D400000001

> <PUBCHEM_MMFF94_ENERGY>
63.8978

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18410857654877847929
11543360 7 15719397251875248814
11796584 16 17530959185605231987
12363563 72 18409732863056613442
12403259 118 12895063020598273947
12549972 3 16983759556332326162
12553582 1 18410580582221633542
12633257 1 15410890794844275483
12707595 3 18334575784558234027
12714826 92 18187643574782982837
12788726 201 18261958449208232978
12892183 10 15769777944117429290
13009979 54 17845389867548024489
13052359 8 18047466721436635477
13103583 49 18047508653649999803
13134695 92 18337668732405820813
13140716 1 18339924822565131432
13533116 47 18121507019087384139
13544653 18 18408884053043993628
13955234 65 17979361085932167337
14123255 52 9223231844848560975
1420 369 18343019995046988767
14252887 29 18343579676951745530
14739800 52 16414632833763571393
15042514 8 18194689167979533377
15188451 53 17203036478846691775
15848700 24 18413106173499932438
15885798 251 18412266129325529729
16752209 62 18114452362539459658
17539 30 18266170635020181509
1798214 55 9151175358970308618
1813 80 18271816725843623797
18222031 100 18343863342082436071
19141452 34 17917713474696403335
193927 3 18410581686028235114
19427546 20 18190185594475440444
200 152 17967814925044225546
20028762 73 18058169604151083631
20388580 30 18260552255187426492
20645477 70 18265326395126460367
20671657 53 18408884066187410345
20693207 138 17677613245235648867
20832881 197 18260547831903673337
21065201 7 18053378804607706122
21250096 35 18334007294012767363
21304303 282 17324325577253138084
21452121 199 18408882958186522940
2255824 54 18125163985380024525
22950370 63 18410586084074564327
23175994 123 18335420184166734255
23402539 116 18411135797065451390
23557571 272 18198621030224014292
23559900 14 17531239634363716359
3004659 81 17749105574116615538
3057174 1 17399240140528754621
3091708 16 9137772307906852520
312423 11 18335996293784211332
314173 41 18337394945093496031
314173 85 18342176648158377163
3421961 26 18339923839138374649
38570 142 14188150384264028938
463206 1 18260542338114053091
465052 167 18339090388129732903
58779409 54 18264480681395436013
6049 1 17677605535906333861
621550 5 17775011142061829184
77188 2 18410855485941040636
7970288 3 18410856563935926147
81228 2 18194403290403017928
8863177 126 17824838973366371843
9841814 1 18262229031847226744

> <PUBCHEM_SHAPE_MULTIPOLES>
392.88
9.84
3.12
1.23
0
5.01
0
-10.19
0
0
0
0
-0.58
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.288

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$