38207
  -OEChem-05062409273D

 45 48  0     1  0  0  0  0  0999 V2000
    2.3849   -0.2611   -2.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987    0.8289    0.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    0.3108   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -0.6614   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    0.1497   -1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -0.4220   -2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.2132    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -1.0916    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.8735   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    0.6818   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -1.6029   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -0.0528   -0.6681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9362    2.4300    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -1.8508    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    1.3591    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -2.8519    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.5330   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    3.1101    1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -3.1077    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639    2.5798    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -3.6041    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    1.4366    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -1.0634   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -0.6198   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    1.0953   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    0.2875   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -1.3571   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.0373    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    1.8538   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375   -1.0485   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    2.8654    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4728    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729    0.9516   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -3.2394    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -0.1702   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    1.4463   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    4.0620    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249   -3.6944    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    3.1244    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -4.5801    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.5874   -2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -0.0304    1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    0.7682    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    1.6517    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    2.3847    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  2 42  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38207

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 -0.14
11 -0.14
12 0.28
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.27
18 -0.15
19 -0.15
2 -0.9
20 -0.15
21 -0.15
22 0.27
3 0.29
31 0.15
32 0.15
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 0.29
40 0.15
41 0.4
42 0.36
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000953F00000001

> <PUBCHEM_MMFF94_ENERGY>
94.0439

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18267034851422720535
10948715 1 18129103320735802973
1100329 8 18265618869630532161
11315181 36 18116141342356745664
12173636 292 18410012109113940286
12293681 160 18197190673223667533
12532896 13 18340775831753331212
12644460 14 17402080810982362577
12788726 201 17974029514977507466
12930653 34 18190760652020485145
13027679 85 18048032162454718415
13134695 92 17329153979714193111
13140716 1 17903647619773624307
13681431 1 7882700645403346927
14142880 1 18260822713467430341
14178342 30 18334861640807787990
14468879 13 17846502534671300804
14787075 74 18340769351143566829
14817 1 9720883684350933383
15534591 1 18271524204253212677
16945 1 18199769010510012637
17980427 23 16830071912371677649
19765921 60 18270680844490950497
20510252 161 18263647440438375130
20602899 9 17825076398419691423
21339142 149 18341890831196538156
21524375 3 17983588411292382565
23419403 2 17472112447097124719
23557571 272 18268446792014687486
23558518 356 18413395332220731972
23559900 14 18411709777470432710
2748010 2 15526301398236921759
298252 57 17632014126755819077
3633792 109 17972848446416000446
392239 28 18339090384034589777
394222 165 17697042439989280921
4340502 62 18262244318152661065
5939293 188 16758041788638522465
59554788 281 18333734606665601806
59755656 520 18334577915431510672
7097593 13 17039516791529945593
7364860 26 17617110100744360691
81228 2 18267888213810484901
9709674 26 18272655675391917444
9981440 41 18059847381679518650

> <PUBCHEM_SHAPE_MULTIPOLES>
441.9
6.41
3.79
1.64
10.55
2.05
0.8
-5.37
-1.5
-2.73
-2.63
0.14
0.24
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.309

> <PUBCHEM_SHAPE_VOLUME>
237.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$