72861
  -OEChem-05142407183D

 25 27  0     0  0  0  0  0  0999 V2000
   -0.0025    1.5235    0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -2.4300   -0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.3842    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.5688    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -0.5702    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    0.8212    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    0.8198    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -1.1908    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.1946    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    1.5792   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    1.5754   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -0.4346    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -0.4405    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.9502   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    0.9443   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.8310    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -2.2696    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -2.2727    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    2.6598   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    2.6561   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -0.9259   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395   -0.9332   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    1.5394   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998    1.5317   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -2.3951   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72861

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
3 0.57
4 -0.14
5 -0.14
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00011C9D00000001

> <PUBCHEM_MMFF94_ENERGY>
46.5034

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339349786757900507
10411042 1 15816218743649125657
10608611 8 18408881836793681869
10967382 1 18410293596806747642
10980938 120 18408603660657497962
11132069 177 18410568479003475297
11471102 20 18409725145005559972
12032990 46 18410017640863070875
13140716 1 18410292467225269393
13221675 6 18409448093845190106
13380535 76 18409448059749371251
13897977 150 18409728439403828925
14144814 61 18409448080991949880
14325111 11 18409730664043991864
15196674 1 18409729564516318985
15219456 202 18409452462106459483
15309172 13 18341058475093067403
15442244 35 18193274092256087018
15536298 74 18413670210370074016
15775835 57 18408608062698289404
16945 1 18194968430836583257
18186145 218 18343027661716294004
193761 8 17690561883857793360
200 152 18130779071510199653
20201158 50 18411136892376881995
20510252 161 18272654553741237393
20645476 183 17750815413434361686
20645477 70 18338511941981306343
21267235 1 18409457980860145882
21501502 16 18409446943020710697
2334 1 18410293644046282072
23402539 116 18272642459345069940
23402655 69 18412258411506981165
23463225 33 18335419036962112232
23559900 14 18272369781226337240
238 59 15586777144646922789
25 1 18336544906846440269
2748010 2 18410013242811291533
335352 9 18049722918984783740
474 4 16879359028878643324
5104073 3 18409730659738326649
528886 8 18411131428962080443
53812653 166 18341890818280286728
54173680 148 18120375620720543171
69090 78 18342734156377814863
7364860 26 18196653999373942790
8809292 202 18259991495788736459
9709674 26 18410580603854810094

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.3
1.98
0.64
0.02
0.3
0
-0.99
-0.17
-0.01
-0.16
0
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.128

> <PUBCHEM_SHAPE_VOLUME>
156.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$