6509839
  -OEChem-05241312113D

 29 30  0     0  0  0  0  0  0999 V2000
   -3.6337   -2.7320    0.0794 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6995    0.6409    0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    1.6073   -1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890    0.5336    0.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    2.5009   -0.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.1005   -0.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    1.9959    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.5154    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -0.2595    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    0.3477    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    1.8174    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -1.6464    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   -0.4065    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    0.0430    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -2.4035    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002   -1.7867    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075   -1.6669   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    2.3625   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    2.3988    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    3.5991    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    2.3023    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -2.1766    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    0.0115    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -3.4778    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -1.4395   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -2.7034   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -1.6251   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -1.0881   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    2.2130   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6509839

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.09
11 0.3
12 -0.15
13 -0.15
14 0.69
15 -0.15
16 0.18
17 0.3
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.37
29 0.4
3 -0.34
4 -0.48
5 -0.51
6 -0.73
7 0.3
8 0.06
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0063550F00000001

> <PUBCHEM_MMFF94_ENERGY>
68.3953

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18189070797079845324
10967382 1 18193834838706571649
116883 192 18338796839862212039
12032990 46 18265339584776373667
12524768 44 17833827548988217347
13140716 1 18412822456587178048
13583140 156 14908186334846786427
14648413 74 17109033963820281563
14790565 3 18051991224390533704
161256 15 18122057873616184681
16945 1 18336256839110917033
17357779 13 18266164205717376943
19591789 44 18122916321909846363
20510252 161 18411419526899739498
20588541 1 17832987530647032313
20645476 183 17750809752561775222
20645477 70 17907008831320801023
20871998 22 18269562800089815538
20871999 31 18336838532465018734
21296965 67 18339363092529569347
21501502 16 18265902538702761985
21524375 3 17682682822203648091
22721475 48 18265900348369245658
22802520 49 18201723895034561710
2334 1 18410852204553566104
23402539 116 18197487626893533671
23419403 2 17559376140876089337
23526113 38 18058430076262033928
23557571 272 18411983594072080650
23559900 14 18198060284369634854
2748010 2 18192980733242063657
54173680 148 18339646637759553458
58779409 54 18338793425168240830
58779409 8 18262796238413704317
7364860 26 17693379244896418400
81228 2 18335146435266607201
8809292 202 18340493257597256726
9709674 26 18271803485065988142

> <PUBCHEM_SHAPE_MULTIPOLES>
325.04
5.7
3.39
0.86
2.82
0.75
-0.11
-3.84
-1.19
-1.69
-0.13
0.09
0.09
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.399

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$