2196
  -OEChem-04262408173D

 29 30  0     0  0  0  0  0  0999 V2000
    1.0236    1.8389    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -2.4503   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    0.5452    0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -0.2669   -0.0522 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.5133    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -0.6463   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    1.7120   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1491    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.2397   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.7719    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.4827   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.6207    1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.0395   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.1774    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.1132    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    0.8237   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    0.5939   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4055    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.7633   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -1.5951    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    2.0887   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    2.5155    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -0.5983   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -0.8442    2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    0.1683   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -0.0602    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -0.0765   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    1.6454   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054    1.1552   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  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  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2196

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
7
4
9
8
5
2
6
3
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.28
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.36
4 -0.42
6 0.3
7 0.06
8 0.57
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 4 5 6 7 8 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000089400000001

> <PUBCHEM_MMFF94_ENERGY>
51.0709

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 15554445227905676817
10980938 120 18412545379440583182
11031198 65 18408608049845088206
11132069 177 17240203235802690647
11471102 20 18411136918209878964
11543360 7 18341883092261686831
12119455 92 18260823804420888751
12236239 1 17561082488306437910
12251169 10 15719111374556819591
124424 183 18040434391177897922
13214271 11 18186802513002205967
13581323 91 15068620495770610531
14115302 16 16988555831804679519
14252887 29 11602813580284069712
14943859 89 18343864441456679715
14993402 34 17632860827892069037
15219456 202 18187089455166400843
15342168 16 18190184666329851420
15653759 3 17168145671613294904
15775835 57 18201440310917756988
16945 1 18340218409438676746
1813 80 17555462726049485910
18175812 5 17822296820123622134
18186145 218 18272098222769865958
18219364 16 18337122262030495506
19049666 15 17678171594635303486
19862831 5 17561363997658587799
200 152 18060135444866763087
20645476 183 17774996904118662055
20645477 70 18343022146936276702
20871999 31 14692577602371430265
21119208 17 17704353268668915333
22854114 59 18260268559606914117
231179 274 18261107461135360900
23402539 116 17385998490478079087
23402655 69 18272369767407875781
23557571 272 17531825622506162155
23559900 14 17023475135671428522
25 1 18409164415734879374
3060560 45 18272088266883115726
4072396 5 18335687313973912098
474 4 18411701019030101120
528886 8 18341891917876128554
63268167 104 18201443609753177776
77492 1 17561086886389976226
8272917 22 18199192797871927231

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
7.99
1.63
1.07
2.63
0.17
0.14
-3.28
-0.99
-1.23
-0.06
0.84
0.1
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.51

> <PUBCHEM_SHAPE_VOLUME>
171.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$