27452
  -OEChem-04242418453D

 42 45  0     1  0  0  0  0  0999 V2000
    2.0148   -4.2095   -1.4010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    2.6719    1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722    1.2199    0.6166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439    1.4351    1.2986 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8300   -0.7607    1.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6908    1.1771   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475    0.4910   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350    1.2274   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905    0.3496   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    0.5966    1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    1.3197    2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541    0.4381    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352   -0.8418    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -1.3864    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    0.8796   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138   -1.8035   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -2.8807    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -3.1184   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.4437   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.7206    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.6663    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    1.8582   -1.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    1.1350    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.7039   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999    2.0621   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    0.9354   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424   -0.5908   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    0.6396   -2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    2.1681   -2.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -0.3009   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -0.2843    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    2.3050    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    0.7714    3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -1.4442   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -3.3104    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2903    1.5706   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    0.2797    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -4.7448    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    3.2083    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164    2.3014   -2.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    1.0149    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    2.0267   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 39  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27452

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.14
10 0.6
11 0.43
12 0.07
13 0.01
14 0.42
15 0.03
16 -0.15
17 -0.14
18 0.14
19 -0.15
2 -0.38
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.1
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.7
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.49
40 0.15
41 0.15
42 0.15
5 -0.66
6 -0.19
7 -0.2
8 -0.2
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 anion
1 5 acceptor
3 3 5 10 cation
6 13 14 16 17 18 21 rings
6 15 19 20 22 23 24 rings
7 4 5 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
00006B3C00000002

> <PUBCHEM_MMFF94_ENERGY>
87.2987

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17267549052005830177
105312 117 18188215402338840196
11069576 57 17986093129261985607
11370993 70 18334577957727289941
11445158 3 17685536347426912857
11513181 2 17341545042241812918
11582403 64 17531239591076667321
11725454 13 17312816083133673429
13140716 1 18052008876826862090
13149001 5 17985826166626398089
13257819 101 17603575327143807037
133893 2 18122077415596062538
13583140 156 17241624972957045208
13911987 19 18338813319467701661
14508225 48 17690283711854163942
14863182 85 17986930999845351635
15163728 17 17894926095999820909
15475509 35 12247386939256329077
16752209 62 18124034787254985154
20511986 3 18042678585232905624
20642791 105 18193551392662190722
20723712 36 12324242728643241705
21344244 246 18341890745213543558
22182313 1 18115329807616201651
22907989 373 17903650918213198375
23114952 82 18262798441758255245
23419403 2 17112918095655352378
23559900 14 18340212890896721162
23566358 2 18341906194522130279
238 59 18413102862407012927
25147074 1 17700986444217090105
26353 1 17545600050622862727
266924 1 17844534297156972233
2838139 119 17458334273647954173
3472631 163 16805594868414214269
352729 6 18269012988968958090
4017518 198 18272932714217025374
404807 78 18048299331655652375
4280585 95 17690554187219156263
4409770 3 18124890207158924386
44802255 64 17824848830373584982
46194498 28 18117548536550531599
6669772 16 17772727576242624944
7471813 234 17912639103595361791

> <PUBCHEM_SHAPE_MULTIPOLES>
474.97
8.8
4.13
1.98
8.08
5.87
-0.32
-7.38
-6.5
-3.02
-0.9
1.01
-0.85
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1021.087

> <PUBCHEM_SHAPE_VOLUME>
261.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$