24825239
  -OEChem-04232402133D

 36 38  0     0  0  0  0  0  0999 V2000
   -1.9547    2.7150    0.7690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -1.5016    1.0837 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9497   -0.3698   -0.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    0.5246   -0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -0.1889   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.1677   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    1.0196    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -1.2190   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6044    1.1979    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -1.0408   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -0.7313    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.3361   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.3031   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -0.3800    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -0.4986    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056    0.6891    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5468   -1.6220   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -1.0487    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    1.1117   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299   -0.2654    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.8013   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937    1.8416    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -2.1769   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -1.8556   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    1.1330   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.3076    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5633    0.9399    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7278    1.5868   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8610    0.3948    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -1.8260   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890   -2.4565    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6376   -1.6050   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -1.8800    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    1.9472   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -0.4941    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1632    1.3995   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24825239

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.15
11 0.04
12 0.23
13 -0.18
14 0.33
15 -0.11
16 0.37
17 0.37
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.84
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 0.1
6 0.03
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017ACD9700000002

> <PUBCHEM_MMFF94_ENERGY>
69.8182

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18409167718665190659
10595046 47 18408886218176859824
10968037 39 18408040723921274855
11045977 3 13045954529317206708
11315181 36 18343866632654995897
11524674 6 15985103037663910079
11963148 33 18201993352435440175
12091667 2 17603866698526857975
12107183 9 17616248079507219576
12166972 35 18113338630470645932
12236239 1 18334012787454929639
12390115 104 17417261909845304793
12516196 113 18272930539839173881
12596602 18 18259703393371318426
12788726 201 18342456998275741033
12916748 109 18201441359459326892
13288520 33 18343300379945420853
13533116 47 18260261919914912410
14251764 18 18410293626908604511
14251764 46 17022901259093839583
15927050 60 17551228905833249596
17834072 33 18335419067385572908
18006028 8 18273210911710870341
19377110 9 18409450245671246384
200 152 18260827098555095361
21033648 29 16009017424136743380
21033650 10 18055100712805061956
21065198 48 18335138631500869272
21267235 1 18341617048901886867
21304253 13 17917994980139409873
22224240 67 17313101986595985506
2297311 6 17918279748580075641
23035841 295 18411418418946045187
23402539 116 18341608226506317759
23522609 53 18267893668609810033
23536379 177 18408603647693409842
23557571 272 17561094574397578612
23559900 14 18115024237841259825
29717793 49 18412267225228129054
335352 9 18343015598355809853
34797466 226 17418098750100607244
3545911 37 18040998449111659450
4073 2 17386013918153717562
4325135 7 18408041805957589014
5283156 175 18410011013786646426
542803 24 18409165506746249862
54446538 1 18408323276855895884
59755656 215 16630531712832859310
59755656 520 17530962510057703171

> <PUBCHEM_SHAPE_MULTIPOLES>
427.93
19.21
1.74
0.91
0.68
0.65
0.04
-2.18
-0.95
-1.22
0.29
0.49
-0.01
-1.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.707

> <PUBCHEM_SHAPE_VOLUME>
242.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$