9898975
  -OEChem-05062400373D

 29 30  0     1  0  0  0  0  0999 V2000
    0.9158    2.1241    0.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -0.2589    0.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3842    1.0439    0.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2491   -1.4702   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    0.9166    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -1.5742   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -0.2867   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508   -0.1668    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.5644   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -0.8141    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095    0.6491   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037   -0.7294    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.0022   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -0.4061    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    1.3203   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -1.3952   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.3962   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    0.8364    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    1.8354   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -2.4117   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614   -1.7942    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -0.3759   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -0.1339   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.8923    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    1.0575   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -1.3889    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    1.2124   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -1.2340    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    0.0665   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9898975

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 0.14
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00970BDF00000001

> <PUBCHEM_MMFF94_ENERGY>
28.1982

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131634469649288614
10465860 250 18188196599378316978
10608611 8 18259980478949728221
11031198 65 18410294739452762428
11471102 20 18413106164788587596
124424 183 18114454591885916554
12654215 9 18409441471464633572
12932764 1 18259982686620940539
13296908 3 18408605837931746742
14144814 61 18131073718481707051
14251717 144 18343016705107074527
14993402 34 17704071793776542510
15219456 202 18333732429006237495
15775835 57 18271525402601790574
16945 1 18342736338289636544
17844478 74 18186528708647103857
18175812 5 18259987106115752015
18186145 218 18041280946047915598
19049666 15 18261667061104001017
200 152 18131626790485114223
20201158 50 18335703814679269074
20279233 1 18260827107139891650
20361792 2 17775562009686580140
20645464 45 18040991860811026147
20645477 70 18343015549760969686
21639500 275 18129370652306216416
22802520 49 18188768344855139116
23402539 116 17385996295370041230
23402655 69 18340197510428521045
23559900 14 17968373430276389634
25 1 18190454961727775029
2748010 2 18051695748067389880
474 4 16843300544829224560
57812782 119 18259981582692785703
6333449 129 17967531277093527503
77492 1 16917069966432911067
81228 2 17838059195834658072

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.95
1.55
1
0.6
0.17
0.03
-0.58
0.64
-0.85
-0.19
0.44
0.09
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.805

> <PUBCHEM_SHAPE_VOLUME>
147.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$