70200023
  -OEChem-04252421083D

 29 30  0     0  0  0  0  0  0999 V2000
   -0.2410   -2.1926   -0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    2.4902   -0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   -0.1742   -1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    1.7972    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -0.3560    0.5966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4709   -0.5546   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    0.7764    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    0.1464   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -0.8497   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322    1.5737   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -0.1363   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -1.5545   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    1.1106    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986   -1.2252    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    0.1056    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239   -0.2978    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -0.6594    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    2.7551    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -2.6044   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    2.1469    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -2.0104    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    0.3589    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    0.4011    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    0.0257    1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.2951    2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -1.6289    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -0.6979   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654    0.1203    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -2.2996   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70200023

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.3
17 0.3
18 0.37
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
29 0.45
3 -0.57
4 -0.55
5 -0.66
6 0.03
7 0.12
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
6 4 6 7 8 9 10 rings
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
21

> <PUBCHEM_CONFORMER_ID>
042F2AD700000002

> <PUBCHEM_MMFF94_ENERGY>
52.158

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18335423456494165228
10967382 1 18339356470022087388
11132069 177 18131060537475014838
11471102 20 18410288133666395516
11471102 22 18336557074288291075
12032990 46 18408605833937303934
12236239 1 17632294605854076255
12251169 10 18201442501335227627
13140716 1 18123182678638611448
13172582 1 18343023323646181926
13221675 6 18412260649379880614
13296908 3 18187080641861672362
14144814 61 18342172263403027746
14787075 74 17751367393930422114
14943859 89 14980242842030660787
15196674 1 18410854322336498172
15209294 21 17560805411576685944
15309172 13 18343582940763250662
15375462 189 18130785676663492224
15375462 478 17988652899831775577
15653759 3 17676487254527552163
16945 1 18411414051154137868
17844478 74 18261114058358095292
200 152 18201430394486974143
20510252 161 18201153261479866640
20645477 70 18339630149264332854
21029758 27 18261117378679318052
21267235 1 18410862032182823518
23184049 59 18342461460319525419
2334 1 17690553513378087620
23402539 116 18271514355909105398
23463225 33 18410573981225827028
23493267 7 17459176426360725961
23557571 272 16805598183358755692
23559900 14 17313659357075997234
25610 137 18335140894938247012
26918003 58 18040432196053983746
2748010 2 18267859480880350980
5104073 3 18267575815870967320
77492 1 17632577179888675479

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
7.04
1.88
1.05
0.32
0.52
-0.19
-1.63
-1.37
-0.49
0.16
1.08
-0.13
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.791

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$