22544
  -OEChem-05112417363D

 26 26  0     0  0  0  0  0  0999 V2000
   -4.6440   -0.3117   -0.5455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -0.2819   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -0.0818    0.7453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    1.0373    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -0.1219    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883    0.9788   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.3391    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246    2.3527   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -0.2388   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -1.3978    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   -0.2696   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -0.5075   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.1813    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    1.8810   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -2.2474    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123    2.5589    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    2.3576   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    3.1806   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.3534    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -0.4661   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    0.4378   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.2059   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635   -0.9380   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -0.1740    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -0.1856    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    1.2755    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22544

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.44
12 0.37
13 0.37
14 0.15
15 0.15
19 0.15
2 -0.79
20 0.06
3 -0.63
4 -0.14
5 0.18
6 -0.15
7 -0.15
8 0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 3 11 cation
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000581000000002

> <PUBCHEM_MMFF94_ENERGY>
32.1629

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18335993037887621892
12032990 46 18411985792789602003
12251169 10 10303807666512951878
13024252 1 17167868560497345899
14115302 16 17968382337463223951
14911166 2 18335131012714247751
14943859 89 14779265319524266791
14993402 34 18335136497192234351
16945 1 18334563660340122795
187816 3 18259985972339285779
19422 9 13614244776238733086
200 152 16773796970046754518
20201158 50 18343585139791690006
20279233 1 18202846565284435210
20645476 183 17386010606280524011
20645477 70 17060062510730649134
20871999 31 18408604730130904125
21029758 11 18342168990743813609
21119208 17 17603304851483460422
21293036 1 18261107474352474671
21501502 16 18124881148698298818
22213442 358 18268709583277011649
22485316 2 17060335231952060951
228727 97 18040719134392703208
22926399 37 16805616883804358012
23048698 100 16443067184205824914
23402539 116 18339631283071985943
23557571 272 18271805701269515600
23559900 14 18410573990295750954
2748010 2 17973717275698402539
537710 114 18114180830506867645
7364860 26 18054506073871001809
77492 1 17385439904169031162
81228 2 18338529529598336784

> <PUBCHEM_SHAPE_MULTIPOLES>
259.44
7.79
1.55
0.95
3.18
0.77
-0.16
-1.69
-1.87
-0.68
0.06
0.85
-0.12
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
518.42

> <PUBCHEM_SHAPE_VOLUME>
155.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$