5310970
  -OEChem-05092409563D

 31 33  0     1  0  0  0  0  0999 V2000
    5.4400    0.1086    0.2539 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    0.3706    1.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -0.6555    1.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    0.0762    0.7452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2478    0.8835    0.4959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5458    1.2397   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    1.7001   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.3096    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -0.2166   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -1.5099   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -1.2402   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -0.1053   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    0.6168   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.7177    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    0.7037   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    0.0556    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    0.0952    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.5601    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108    2.0620    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558    0.9754   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    1.5668   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319    2.7710   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.4490    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -1.5378   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832   -2.0647    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -0.9260   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -2.5603   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -1.9502   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    1.1170   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -1.2948    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    1.2652   -1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310970

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
1
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.14
11 -0.29
12 0.03
13 -0.15
14 0.16
15 -0.15
16 0.49
2 -0.9
23 0.36
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
4 0.27
5 0.41
9 -0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
005109FA00000002

> <PUBCHEM_MMFF94_ENERGY>
39.9081

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.884

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18202571678518213061
11578080 2 18046591711770128037
11615757 297 17313103085664573038
12236239 1 18334011705091606902
12251169 10 17458633301986652248
12403814 3 18334579036360264397
124424 183 16702300140172053798
12500047 106 18060132128867408054
12507557 5 18059850692877966104
12932764 1 18411418423051082512
13024252 1 16950284010064930473
13214271 11 17894632539111164669
13581323 91 18272651251079834054
13675066 3 18334577928210969456
13764800 53 17632585937422054643
14144814 61 18408603669052234206
14943859 89 18060702784197750058
15219456 202 16487265365208804094
15309172 13 18201446856685247275
15375462 478 18040720242446903253
15653759 3 17418374722648977834
15669948 3 18341891922102634559
15775835 57 18411420587709208025
16752209 62 18271790355172123119
16945 1 17989491814345188297
18186145 218 17346048783301741140
19050596 39 18113060436716586416
200 152 17676764357391189683
20279233 1 16630811014724741014
20645477 70 15502635089075138090
2306618 200 18343866593689313713
23402539 116 18342171176834291884
23557571 272 17632577196947257814
23559900 14 17560808702191482614
26918003 58 17022907865043698025
3286 77 16878235263058427684
4175511 318 18411417285301487181
474 4 17825672428770596900
6333449 129 17418373610204910663
633830 44 17676500432051693054
77492 1 18334012813098249830

> <PUBCHEM_SHAPE_MULTIPOLES>
321.18
8.49
1.42
1.15
8.04
0.01
0.04
0.35
0.88
-1.4
-0.29
-0.06
-0.07
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.306

> <PUBCHEM_SHAPE_VOLUME>
179.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$