33565
  -OEChem-10091907443D

 36 36  0     1  0  0  0  0  0999 V2000
   -5.2240    1.1687    0.4558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    1.0718    2.3880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    2.7729    0.0352 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -1.1785    0.4473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -1.0899    2.3774 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -2.7644    0.0060 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -2.0473   -1.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    2.0668   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -0.0015   -0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    0.0192   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -1.2835    0.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    1.2867    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.2431   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -1.1650   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    1.1377   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -1.2544   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    0.0255   -0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7998   -0.0147   -0.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4339    1.1823    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267   -1.1838    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -2.1802   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    2.1886   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    1.9608    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    1.5991   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.0960   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -2.1207   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    0.9986   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    2.1093   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -1.9267    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -1.6413   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    0.1415   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -0.1253   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0849   -1.5540    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    1.5489    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -3.0986    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    3.0997    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33565

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
8
9
4
3
7
6
5
11
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 -0.81
11 -0.73
12 -0.73
13 0.27
14 0.27
15 0.27
16 0.27
17 0.57
18 0.57
19 0.87
2 -0.29
20 0.87
21 0.57
22 0.57
3 -0.29
33 0.37
34 0.37
35 0.06
36 0.06
4 -0.29
5 -0.29
6 -0.29
7 -0.57
8 -0.57
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000831D00000001

> <PUBCHEM_MMFF94_ENERGY>
87.9014

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18195528314125320280
11552529 35 17988916773806036907
12107183 9 17834395618357805728
12251169 10 18338517421905674299
12553582 1 17749665182390185114
12616971 3 18334295357400387427
12633257 1 18338797805971241504
12644460 14 18261121746824315416
12788726 201 18057885934376817551
13167823 11 18408603660467736779
13224815 77 18410293622576557999
13583140 156 17458908111343249337
13675066 3 17676497111894429189
14289901 80 18411136917930284827
14341114 176 18270684138968171826
14790565 3 17973457786554799012
14955137 171 18339360765601319690
15196674 1 18410574015216222319
15238133 3 17559965320084303337
15375358 24 15719660069503170876
17492 89 18410013238849510515
1813 80 17169282450625092326
19050596 39 18411136926520225610
19422 9 18410292523307633694
20281475 54 18410851057897459884
20645477 70 18040708195322178582
20739085 24 18186527605078009476
21501502 16 18410855460138711430
21503847 285 18261397707041886576
21709351 56 18336260172269283182
23503953 91 18340481171253220513
23503958 25 16343990216637655673
23557571 272 17346048869612452925
23559900 14 17916307147421191886
23598291 2 18334856117263411748
25147074 1 18410574002331327143
268830 7 18186798084685163021
312423 11 18409448107057198254
350125 39 18409167701886137860
5104073 3 18410574010921262210
633830 44 17676491626809625361
7097593 13 18120083996904800282
9709674 26 18408045091518516698

> <PUBCHEM_SHAPE_MULTIPOLES>
432.31
10.81
2.9
1.57
0
0.02
-0.9
0.05
-1.11
-0.03
0.88
0.03
0
-2.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
808.853

> <PUBCHEM_SHAPE_VOLUME>
266.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$