234504
  -OEChem-05261301403D

 23 25  0     0  0  0  0  0  0999 V2000
    5.1494   -0.9551    0.0544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061   -1.8564   -0.7608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345    1.1480    0.1080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.5467    0.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.8711    0.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    1.5694   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    1.3150   -0.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    0.2534   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -0.1609    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.5868    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -1.8128    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -1.0722   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.1319    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -0.0109   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -0.6856   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    1.5185    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    0.6098    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    2.0125   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -2.6591    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -2.0800   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    1.8597    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    2.5283    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.0708   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  2  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
234504

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
5
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.23
11 0.04
12 -0.15
13 -0.15
14 0.49
15 0.18
16 -0.15
17 0.18
18 0.47
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.18
4 0.33
5 -0.57
6 -0.57
7 -0.62
8 0.11
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0003940800000003

> <PUBCHEM_MMFF94_ENERGY>
50.457

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18413101771052997971
10616163 171 18343301487778653199
11471102 20 18335138687509614692
11806522 49 18411134757809855894
12107183 9 17690843363451231835
12236239 1 18343581832608602903
13167823 11 18412261761576132175
13583140 156 16153980382600455617
13760787 19 18413107256243134671
13862211 1 18334572405194782986
15196674 1 18411138064691989717
15442244 35 18194683657409411418
15536298 74 18342176678645284208
17492 89 18412826863372193407
17802600 8 18408601448543865452
17834072 33 18411699902575838223
17862501 102 18411132537438306074
18186145 218 17894906347724174227
18681886 176 18272081725890321858
19050596 39 18410856559945725347
200 152 18342454867850603215
20645477 70 18411702045585476239
21267235 1 18411427202054003691
21709351 56 18335133193892937773
221490 88 18336272348143046314
22854114 111 18334297577935545508
23402539 116 18343577447457595423
23402655 69 18411138017632063333
23557571 272 17274823485011402041
23559900 14 18272366434608322954
2871803 45 18336819896649569303
29717793 49 18131630084524466703
3286 77 18340482361244322884
335352 9 18409731720684828014
3545911 37 18411700954953556377
4214541 1 18411981356198960109
474 4 18113623425235178996
4990 188 18131078125519066622
5104073 3 18411138064739307513
57096353 35 18339923830732835783
58051976 378 18272933778350062167
59755656 520 17240484698111161091
633830 44 17968096451465416242
67856867 119 18339917220942106512
7364860 26 18341335474740326654
7495541 125 17060051609565568410
77779 3 18411702101614917895
9709674 26 18411426115369664807
9981440 41 17546157967181120680

> <PUBCHEM_SHAPE_MULTIPOLES>
356.12
10.26
2.08
0.72
1.63
0.02
-0.01
0.07
-0.89
0.19
-0.11
0.16
0.02
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.765

> <PUBCHEM_SHAPE_VOLUME>
196.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$