630447
  -OEChem-10111918493D

 32 34  0     0  0  0  0  0  0999 V2000
    2.6753   -2.7800    0.5567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    2.5499   -0.5139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062    0.2094   -0.0407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -0.0552    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.0281   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.0982    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    0.0714   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -0.2726   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    0.2038    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -0.2308   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.2455    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -1.2818    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832    1.0867   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136   -0.7059   -0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    0.8912    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    1.0882   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -1.2802    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079   -0.6635   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701    0.9333    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -0.0952    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6861    0.1561   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.4696   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    0.3686    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -0.3757   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    0.4200    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    2.0136   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303   -1.3817   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    1.5369    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410   -2.1936    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5535   -1.2793   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    1.5817    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638   -0.1090    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  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 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
630447

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 4 5 8 9 10 11 rings
6 6 12 13 16 17 20 rings
6 7 14 15 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00099EAF00000001

> <PUBCHEM_MMFF94_ENERGY>
68.6432

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15647053819796518500
10411042 1 17975128748556613802
10554248 39 17987231124086766965
10595046 47 18412825789560875065
10670039 82 16343439327364280448
10906281 52 17631751421245192515
10912923 1 18272369758870493979
11646440 116 16443351957654641989
11963148 33 17131823283805653687
12107183 9 17548983256280350803
12236239 1 18273495671561933548
12516196 113 17313104159606980773
12596602 18 18408605877077011179
12670546 56 18409166571645081185
12730499 353 17968098620888261162
12788726 201 17561090154965493411
12916748 109 16153423930795370429
13167823 11 18343017766164541007
13533116 47 18410853222587818642
13631057 29 18124029289570596471
13760787 19 18273212014694721151
13955234 65 18187639173027411562
14170010 4 17748829630762181933
14251764 18 17846499240974658035
14528608 73 18343022228946648516
15048467 5 18412263964609550893
15183329 4 17775571948404719281
15342168 16 18115594902041306684
15788980 27 18272371957941261067
1601671 61 16917071031521575120
16120349 18 18408880759479492965
17834072 33 18413386540200903410
17844677 252 18261675869981964997
18222031 100 15770056142007427360
18335252 98 18262243322010639459
18681886 176 16917063408292325816
19427546 62 18188776166750097242
200 152 18411979143947982834
20157964 124 18334577949395804936
20281389 69 18273494563835411473
20645477 70 18335137540859263962
21033648 29 17313651729061294005
21049683 118 18119508076867122552
21065198 48 18270964535934335011
21344244 78 18199170812429841722
220451 1 18131069342442918743
22224240 67 17676204710114541090
2297311 6 15841559587118343937
23081809 10 18131348613895437887
23402539 116 18341610395892271245
23522609 53 17845114959555977377
23536379 177 18410573964088077921
23559900 14 18335979869343832097
23569914 152 16235846436729921519
23569914 2 17614507784092438733
23569943 247 17098329805633287323
29717793 49 18060707174012893166
300161 21 18413102862116940503
3004659 81 18060423474280416606
335352 9 17346594189263525301
34797466 226 18272378576422671500
397830 11 17169285925296014617
4073 2 18187088402820604195
42630746 31 18335421245050452338
4325135 7 18343865510919523228
4340502 62 18333732424806729082
474 4 18263364845161203620
5104073 3 18260827154985938898
5385378 56 15141234366084746809
542803 24 18202846551929788133
59755656 215 14562805509252075658
6025842 7 18409168797166296606
621550 34 17822003195227724414
7495541 125 17917987308525296537
8272917 22 18411422774438613262

> <PUBCHEM_SHAPE_MULTIPOLES>
437.78
16.44
1.76
1.08
12.15
0.31
-0.01
-4.08
-0.77
-3.57
0.09
0.56
0
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.46

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$