76168
  -OEChem-05082412503D

 33 35  0     0  0  0  0  0  0999 V2000
    0.3694   -4.5949    0.2251 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585    1.7250   -2.0181 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    3.2168    0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932    1.0097   -0.3569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    1.5424    1.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -0.5876    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.3182   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    0.4940    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    1.6806    1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    0.3834    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    2.0525    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -1.9135    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -1.4148   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382    1.2704   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -2.9779    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -2.7279   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    0.9095   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.2684    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.7830   -1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -0.3949    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    0.1308   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    0.7934    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    2.5008    2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -2.1365    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.2775   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    0.7827   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    0.9067   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    2.3432   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -3.5444   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -0.6708    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    1.1872   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -0.8999    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    0.0329   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76168

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
7
5
8
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.09
11 0.57
12 -0.15
13 -0.15
14 0.3
15 0.18
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.48
5 -0.7
6 0.09
7 0.12
8 0.28
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_CONFORMER_ID>
0001298800000002

> <PUBCHEM_MMFF94_ENERGY>
86.2762

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18053407644759061819
10165383 225 18193296284152074004
11578080 2 16986000437970159625
12553582 1 17836375851938273451
12716301 132 17623275479232438320
12730499 353 18409736196668517267
12788726 201 16829521048223495150
13004483 165 17329973708497899003
13140716 1 18411136973844598267
13149001 5 18057062391619266204
13533116 47 18342739582066065947
13681431 1 18048589331255623898
13911987 19 18192451709552370918
15502722 9 18411978057447883341
16945 1 18342463637936509928
18186145 218 18271532003924696497
19591789 44 18267873967362389811
20361792 2 17486754308573801191
20645477 70 18200867401546917863
21452121 199 17976528417218785818
21452121 99 18051688038801397936
21524375 3 18260551173024466322
21731516 1 17702094777491251231
22112679 90 17344641330818710969
2255824 54 18343300349089625323
22802520 49 17970347018934730581
23114952 82 18188490142833191301
23419403 2 17755909394770794042
23557571 272 17603594040912427001
23559900 14 17968372338895319039
238 59 18266436798638383527
25 1 18271812379489882768
257057 1 17691961566592271122
2748010 2 18190759697941873555
3052486 1 17685207666121480535
3060560 45 18337950190017941924
3323516 105 18341900722585400431
3729539 64 18265354871144586364
4409770 3 17262138737679693312
458136 41 18339372953911390763
495365 180 18268406019922125953
57527452 28 15832203649240813135
633830 44 17988093295479049441
6442390 28 18193841663668567923
6992083 37 8327996348019902958
7364860 26 18339637841471404395
81228 2 17400074670022566906
84936 31 18413382142354950205

> <PUBCHEM_SHAPE_MULTIPOLES>
420.08
5.93
3.99
1.49
5.83
3.78
-0.16
-0.84
-1.46
-4.07
0.26
0.28
-0.94
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.538

> <PUBCHEM_SHAPE_VOLUME>
233.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$