5362518
  -OEChem-04172422573D

 42 46  0     1  0  0  0  0  0999 V2000
   -1.8565    0.7569   -1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -1.2559   -0.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -0.7955   -0.3586 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4822    0.5385   -0.5741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4807    0.9186    0.5194 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3197   -0.3610    0.8266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6493    1.5436   -0.8750 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2567    0.1178   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.5850   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    1.5301    1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -1.5593    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -0.9926   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463   -1.6094    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    2.5157    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630   -0.4304   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    2.4934    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    0.0818   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -2.5768    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -1.3786   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    3.5172   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -2.4689    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.7038    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -0.1429    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    2.1289   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    0.9937   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -0.2263   -2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    2.0608    2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    0.7664    2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -1.4586    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -2.5139    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -1.9506   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.1243   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    3.1979    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    0.1943    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.0784   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -0.3608   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -3.4079    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    4.2101    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.0106   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    4.1126   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   -3.2333    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -0.4360   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 42  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362518

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.14
11 0.14
12 0.27
13 -0.14
14 -0.28
15 0.08
16 -0.29
17 0.27
18 -0.15
19 0.08
2 -0.53
20 0.14
21 -0.15
3 -0.81
33 0.15
37 0.15
4 0.14
41 0.15
42 0.45
6 0.27
7 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0051D35600000001

> <PUBCHEM_MMFF94_ENERGY>
66.6503

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.754

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18336831892387602163
10863032 1 18196085552262783094
10948715 1 17902806162634212504
11315181 36 18113628902636974942
12423570 1 16812343451103600904
12788726 201 18410578361728400578
13027679 85 18265336281750765953
13140716 1 18189332553276286859
13681431 1 17840049637913234253
141345 1 17401809265547513968
144361 1 17168694233246867986
14787075 74 17974845374602165916
14817 1 14239413240411669409
16752209 62 18335419007050432559
16945 1 18186790396630458042
20510252 161 18410293583927120494
20645476 183 17977951180985802644
20691752 17 17243278694401152875
2334 1 17756142645849605011
23419403 2 18057584628987461865
23493267 7 18128253377126123436
23557571 272 18343311349070342566
23559900 14 18261392317221784092
2748010 2 17465935373793187683
404807 78 18116168688561595993
427121 178 17268103180164879721
484985 159 15761948145822845838
576247 118 18127712584529154598
5845 1 11726134177020915884
7364860 26 17617948375112617203
81228 2 18269016231072991912
84936 31 17342102850628282538

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
4.42
3.28
1.54
1.74
1.59
0
-1.43
-1.33
-2.87
1.12
0.55
0.12
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.642

> <PUBCHEM_SHAPE_VOLUME>
215.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$