5319733
  -OEChem-03242309393D

 38 41  0     1  0  0  0  0  0999 V2000
   -0.3019   -0.2516    1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.8510   -0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -1.8263    0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -0.7240   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -1.6237   -1.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756    2.0058    0.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7680    0.7215    1.5687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0472    1.4391    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    2.7114    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.1268    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    0.1665    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    0.7118   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    2.0064   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -0.5846    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -1.0424    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    1.2603   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -0.0264   -0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.1160   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -1.6258    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845   -1.0497   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -2.8046    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -1.5575   -1.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    2.6847    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    0.9413    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603    3.5420   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    3.1439    0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    3.0070   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -1.5110    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    1.6890   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    0.5653   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086   -2.5340    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -2.6509   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -3.7887    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138   -2.7898    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -2.4211   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -0.9598   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918   -2.0470   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742   -2.3282   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319733

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
35 0.45
4 -0.36
5 -0.53
6 0.14
7 0.42
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00512C3500000002

> <PUBCHEM_MMFF94_ENERGY>
90.6347

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.075

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18336265656662970928
10498660 4 15285634404548681887
11640471 11 12541249052029169432
12202030 40 17703501185965101409
12363563 72 17847062164261509324
12382932 28 10807930513832826057
12553582 1 18336837415573217722
12788726 201 18124319294209698528
12892183 10 12463297964271363246
13544653 18 17203038600264662200
13965767 371 9511198368380022223
14341114 328 11671768399526376134
14848178 5 16987412378783490247
15163728 17 15793119382754960591
16752209 62 18261941956491325883
16945 1 18260266369189814041
18186145 218 17603299380122418985
18981168 100 11603086233081274192
19862831 5 18113338583082963192
20645477 70 18268145551340108343
20775438 99 17622411237276795279
20871999 31 18335143050811194028
21069387 34 17989203767715158379
21452121 199 18200866361685310312
21731516 1 17489318515391680305
21864079 5 13695862623484892071
22182313 1 17970906906718765019
22802520 49 18188492505207875761
23379529 103 18272089460741930575
23557571 272 18341601608373528856
23559900 14 18339074883882597088
2748010 2 17899974134450661697
2838139 119 14635732937621659966
394222 165 13899348312914111459
427121 178 9006782058892907341
4280585 95 18408318874762083974
463206 1 18273208703528715447
49207404 50 10303548241956315871
5262128 65 18336838549386710700
7808743 9 8429725324485992806
90316 7 11743834777088961651
9709674 26 18338510949543154349

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
7.64
2.67
1.6
0.62
0.1
-0.17
-4.77
-4.56
-0.36
0.02
0.07
-0.42
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.452

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$