644851
  -OEChem-04232406553D

 28 30  0     0  0  0  0  0  0999 V2000
    1.7128   -2.3414    0.7443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    1.8090    0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.2317   -0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560    1.8653    0.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.5594    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    0.2136   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    0.6058    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.1476   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810   -1.0726    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.2042   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    1.0318    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -1.1818   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -1.3650    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    0.9117   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -0.3729   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    0.5865    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058   -1.6269   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -0.7426   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    2.6465    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.2132   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    2.0743    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -1.8951   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -2.3608    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.6830   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -0.6006   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    1.2747    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -2.6619   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1863   -1.0893   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644851

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
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 0.27
2 0.3
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
3 -0.57
4 -0.71
5 0.13
6 0.05
7 0.46
8 0.05
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
3 2 3 5 cation
3 3 4 7 cation
5 2 3 4 5 7 rings
6 6 9 10 13 14 15 rings
6 8 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0009D6F300000001

> <PUBCHEM_MMFF94_ENERGY>
42.6081

> <PUBCHEM_FEATURE_SELFOVERLAP>
33.195

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18040434399746934618
10616163 171 18413108368339438807
11045515 52 18187082845281038453
11046707 91 18273213110327801009
11287383 113 16660651790272478337
11806522 49 18409730660223563844
12107183 9 17690280409023449689
12236239 1 18412546505128248716
12553582 1 18340755001372916207
13167823 11 18410855460291893567
13288520 33 18343586239493040053
13760787 19 18411138030616984127
13836976 161 18186806894069418654
13862211 1 18412541015770011526
14178342 30 17905310850549288362
14251764 18 18343869918674099449
14252887 29 17632303362912591214
14528608 73 18335707182355564180
14576447 43 18410569625860164886
15188451 53 15338821115406239309
15196674 1 18411136939415969335
15242433 33 18410294709398527655
15375462 189 18410571773517788979
15788980 27 18259705592515945053
17804303 29 18131632309591994537
17834072 33 18411419531083897701
18186145 218 17022901271952361313
18681886 176 18412260658360062482
200 152 18411418405813061112
20028762 73 18340480072381058706
20281475 54 18411978031535700393
20645477 70 18409167675720864030
21054139 6 18335697295209369438
21250096 35 18343581841304084553
21267235 1 18411990156207472751
21421861 104 17972317317595973355
221490 88 18192716867462481235
22485316 2 18411417315023282125
22646028 28 18413106156188226887
22950370 63 18413392042259698925
23402539 116 18411978052989418484
23402655 69 18334575707085337901
23559900 14 18342169003101253473
239999 70 18202288017946441972
2871803 45 18334574625064776574
300161 21 18409722963404903077
3004659 81 18334294245457707254
33824 294 18260266335352223994
351380 3 18273493498736139647
4214541 1 18411700954901159661
465052 167 18131074873912494447
4921388 177 16515694394002534875
4990 188 18130796650589718262
5104073 3 18412825793613107185
542803 24 17312824874525436268
602551 16 16343409713295573982
77779 3 18410575089100562053
9709674 26 18336273353176137874

> <PUBCHEM_SHAPE_MULTIPOLES>
357.36
11.4
1.95
0.71
2.86
0.45
0
1.73
-1.45
-0.37
0.25
-0.07
0.06
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
784.998

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$