7018
  -OEChem-05082423443D

 25 27  0     0  0  0  0  0  0999 V2000
    0.0000   -2.4874    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6833    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    0.8820    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -0.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -0.5168    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.2622    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.5626    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.5625   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -1.2230   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -1.2230    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    0.8602   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    0.8602   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -0.5318   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.5319   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.3259   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3236    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    2.6499    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    2.6499   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -2.3096   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -2.3095    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6484    1.3993   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    1.3993   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362   -1.0799   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -1.0799   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7018

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
18 0.15
19 0.15
2 0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.14
4 -0.14
5 0.09
6 0.09
7 0.4
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
6 2 3 4 5 6 7 rings
6 3 5 8 10 12 14 rings
6 4 6 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>
00001B6A00000001

> <PUBCHEM_MMFF94_ENERGY>
42.8187

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339069415593046683
10411042 1 15816782793119455949
10608611 8 18410570686617016032
10967382 1 18410575067499053478
11132069 177 18411975858218932080
11471102 20 18410851044907134396
11806522 49 18339637957968277951
12032990 46 18410862061492967203
13140716 1 18410856516695456785
13221675 6 18410573989446444418
13380535 76 18410573985151775939
13897977 150 18410571760500998565
14144814 61 18410011043856659768
14325111 11 18410856563950808480
14614273 12 18188203196310940069
15196674 1 18410855460128233253
15219456 202 18412546504732557765
15309172 13 18411990164944944715
15442244 35 18194682566656581738
15536298 74 18343019986867978036
15775835 57 18410578383198079172
16945 1 18122624955164458369
18186145 218 18341336608521905140
193761 8 17689998938151873032
200 152 18131059447022774869
20510252 161 18272371974952650385
20645476 183 17824280386576872822
20645477 70 18340482266802476279
21267235 1 18410583885051399718
21501502 16 18410855464423168069
2334 1 18410856589704716549
23402539 116 18343291587567149966
23402655 69 18341890770972414373
23463225 33 18407759218362821900
23559900 14 18272088284695493368
2748010 2 18410294713498283701
335352 9 18050567343909679957
43471831 8 18334853879237830138
474 4 16879640508181989316
5104073 3 18410856563934783841
528886 8 18411132528473714697
53812653 166 18342453759627884168
54173680 148 18120657099986933339
69090 78 18343297097852110399
7364860 26 18197498415666712942
8809292 202 18260554445699953195
9709674 26 18411987991691863094

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.47
2.03
0.61
0
0.31
0
-0.73
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.859

> <PUBCHEM_SHAPE_VOLUME>
158.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$