65475233
  -OEChem-04182417223D

 28 31  0     0  0  0  0  0  0999 V2000
    1.6155    3.2383   -0.9632 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -2.6711    1.1433 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    1.5006    1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.9217    0.4011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472    1.5965    1.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141    0.4486    0.5637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -1.5494    1.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4877   -1.9667   -1.2961 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -1.8449    0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    0.2471    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728    0.7298    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.6033    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.4728    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.1264    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.8644   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -1.2361   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -0.6470    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.7214   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -1.5749   -1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    0.3884   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    1.5581   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    1.7737    0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -1.2102   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -2.4210   -1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    0.2932   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    2.3710   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -2.4785   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057   -1.6820   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  7 13  2  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65475233

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
23
24
4
1
20
15
9
16
19
14
13
21
6
12
22
5
11
18
8
17
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.1
11 0.1
12 0.29
13 0.29
14 0.29
15 -0.15
16 0.1
17 0.29
18 0.18
19 -0.15
2 0.44
20 -0.15
21 -0.15
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 0.24
4 -0.6
5 -0.41
6 -0.41
7 -0.51
8 -0.9
9 -0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 4 cation
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 acceptor
5 2 7 9 13 17 rings
5 3 5 6 12 14 rings
6 10 12 14 15 16 19 rings
6 11 13 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
17

> <PUBCHEM_CONFORMER_ID>
03E712A100000002

> <PUBCHEM_MMFF94_ENERGY>
75.1688

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.182

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201434779369196871
10616163 171 18272373121782979239
11578080 2 18125971963418831680
12107183 9 17907300953293877681
12236239 1 18342740723878585100
12553582 1 18189329079143648714
12670546 56 18201433713848016261
12788726 201 18059579152376927427
13009979 54 18201158754552984810
13167823 11 18413392046496721943
13533116 47 18336262440170504403
13583140 156 18113909247515209521
14178342 30 18195512912915902840
14294032 229 17560249003840294609
14576447 43 18410852205060078742
15375462 189 18409165476718350378
16752209 62 17774714342436123455
17349148 13 17845923066379141373
17492 89 18344149206542740383
17818456 19 17985835830213156417
1813 80 18119535340992943150
19422 9 18413106169046774494
20281475 54 18412256229420774002
20600515 1 16988562355744432672
20645477 70 17894619362199187602
21634736 98 18268145547103144086
2255824 54 18262519311928822044
23557571 272 16630535050549747815
23559900 14 17203340970378736876
23598291 2 18411700971848569644
25147074 1 18272090513641134207
2838139 119 14563960151592266542
3060560 45 18042398209445361364
312423 11 18340492261117436383
474 4 18116715325395491084
5104073 3 18272370892631220811
573450 72 18131348596620694571
7064713 232 17916580917131277202
7097593 13 18340201886631027627
77492 1 18413671309464983448
84936 182 18054231209165750192
9981440 41 17331675160061495144

> <PUBCHEM_SHAPE_MULTIPOLES>
402.13
9.32
2.82
1.21
3.57
0.43
0.01
-1.65
0.28
-2.18
0.06
0.85
-0.13
-2.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.09

> <PUBCHEM_SHAPE_VOLUME>
221.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$