3432723
  -OEChem-04242400553D

 39 40  0     1  0  0  0  0  0999 V2000
    3.8771    0.9305    2.5851 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2282    0.4908    0.3653 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -1.0312   -2.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -1.4012    0.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -1.4139    0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -0.4425   -1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -0.8847    0.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5298   -1.8017   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    0.5633    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108   -0.6173    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332   -2.8121    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    1.4224    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.9825   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -1.0445   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    2.7524    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    2.3124   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039    3.1974   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -0.6427   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866   -0.1085    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -0.7925   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821    0.2637    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    0.0777    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -0.9079    1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -2.8303    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -1.8301   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.4922    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030    0.4306    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5492   -0.6460    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -1.0256    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -3.1441    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -3.0125    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -3.4609    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    1.0880    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.3126   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    3.4413    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    2.6576   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    4.2325   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    0.0571    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -1.2092   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3432723

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
26
30
9
41
12
38
14
7
35
21
40
8
34
25
29
24
10
36
5
22
15
13
20
37
28
27
6
33
11
31
42
32
43
19
39
16
23
18
1
4
2
17
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.27
11 0.27
12 -0.15
13 -0.15
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.18
20 0.16
21 0.18
22 0.49
26 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.81
5 -0.73
6 -0.62
7 0.41
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 cation
1 5 donor
1 6 acceptor
6 6 18 19 20 21 22 rings
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
003461130000001A

> <PUBCHEM_MMFF94_ENERGY>
65.2472

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18337939109709128986
10498660 4 18337390435631042892
10646746 165 18339079290054883742
11545043 162 18410014300075126098
11595378 159 18187076256963885498
11640471 11 17314233254626690913
12035758 1 18335993017420367273
12107183 9 17536860093060499658
12236239 1 17095243635375850914
12403259 415 18201164265127692782
12596602 18 17458625661772686640
12788726 201 17894348891324023659
12892183 10 18261105266929636866
13402501 40 18202565090012267384
13583140 156 18270948069167255498
13994607 96 18411971464446588756
14081887 123 18408319973762106371
17357779 13 18270950345668259845
173720 79 17241600633873107581
18186145 218 16702297941106515950
200 152 15430311464467547998
20510252 161 18336836311988155299
20600515 1 18126028154686422171
20645477 56 17988922305845233654
21033648 29 18059562586455757200
21065201 7 18335143064097431850
21304303 282 17608894683506804341
21792961 116 17988933241728410990
22182313 1 18060142016298633956
22956985 138 16962959450166072771
23402539 116 18341332283806758527
23557571 272 18411710867738069191
23559900 14 18338519608503295454
238 59 17201620178588177692
3187 122 18335410305452420257
341906 21 18261105249744304452
3524813 1 17989483035284511616
4028521 119 18200866271332546708
469060 322 18188228549603161017
633830 44 15554451820780670462
81228 2 18120406227374438587
9849439 229 17757263782670105805
9981440 41 18263075522872951387

> <PUBCHEM_SHAPE_MULTIPOLES>
435.68
11.09
2.78
1.69
10.73
1.33
0.24
-0.37
2.72
-4.62
-0.17
1.13
0.1
2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.107

> <PUBCHEM_SHAPE_VOLUME>
251.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$