6244
  -OEChem-05112415283D

 40 41  0     0  0  0  0  0  0999 V2000
    1.7223    0.7866   -3.0478 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -1.0386    2.9629 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    1.7808   -1.1398 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    0.8640    1.8748 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -1.7576   -0.4995 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2642    1.3519    0.3986 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4808   -0.9002   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -1.0899   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.8066    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    0.4998    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -0.5041   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.9103    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -3.1484   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933    1.4568   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    0.7685    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    2.7708    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.3169   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -0.5051    1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.7366   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285    0.3284    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -1.4244    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -0.9222   -1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -0.3715   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -1.8856   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -2.8387    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -1.5227    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.0124   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.5164    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -3.7514   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -3.5849   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -3.0620   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8551    2.2288   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    1.7393   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    0.5051   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -0.1490    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    0.5806    2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    1.5042    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867    2.6992    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    3.1987    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    3.3678    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
6244

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.5
11 -0.14
12 -0.14
13 0.5
14 0.5
15 0.5
16 0.5
17 0.18
18 0.18
19 0.18
2 -0.18
20 0.18
3 -0.18
4 -0.18
5 -1.01
6 -1.01
7 0.5
8 0.65
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 cation
1 6 cation
5 5 8 9 11 12 rings
6 11 12 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000186400000001

> <PUBCHEM_MMFF94_ENERGY>
75.2113

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17629795389832519403
10382601 240 17458624484956831312
10498660 4 17988358166370741073
10764073 3 16186901564691405554
11221954 11 17487595636505829616
11471102 22 16226034575034834354
11578080 2 17557457484817581380
11640471 11 18187364337310244205
11725454 13 16629088080188820898
12400797 292 13398621749511718676
12730499 353 16415484865560571679
12788726 201 18119526789497051683
12892183 10 16877667846571341289
13134695 92 17194602949403668439
13294875 104 17629760076195154335
13965767 371 18044933476589418421
14341114 328 17895772758913934393
14739800 52 18051117388357711488
14787075 74 16529762898187178510
14817 1 13429002814934306951
14957384 54 18334850602177685725
15163728 17 17986967421611048776
15209294 21 18189318195669867688
15309172 13 16371566046041226014
15422964 175 15720220670420795938
15534591 1 18189064242537614974
16945 1 18199465643805763470
17357990 137 18040727977767211062
18186145 218 17060340678286966977
20600515 1 17410496902367709127
20739085 24 16660362567850109716
21330990 113 17045131997266038554
21427221 339 18115297878660284296
21524375 3 17845643747344390999
21756936 100 17316510549761956252
22182313 1 16557909090683759480
23114952 82 16200158646737961013
23526113 38 16916524561447320206
23557571 272 17773049750176393095
23559900 14 17988653995496803172
238 59 15051436241546437720
25 1 16916519055410106931
2748010 2 14906499839160837558
31174 14 15285645429603077796
3323516 105 15339109152713331629
3797600 57 17680465326626273465
427121 178 18201444627591777305
539174 4 17897136118692764432
568465 68 15068332402465490344
6442390 28 17917164844501979123
7808743 9 18342187703505073392
81228 2 17915175939467780975

> <PUBCHEM_SHAPE_MULTIPOLES>
409.11
7.24
2.59
2.49
1.89
0.09
0.51
1.44
-5.44
-2.33
-0.01
2.3
-0.19
-1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.586

> <PUBCHEM_SHAPE_VOLUME>
249.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$