7020
  -OEChem-04242407423D

 23 25  0     0  0  0  0  0  0999 V2000
    0.0000    1.5406    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5515    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -0.5565    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -0.5565    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    0.8362    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    0.8362    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3292    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -1.2028   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -1.2030   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.5894   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    1.5896    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -0.4448   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -0.4448   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.9486   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    0.9486   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -2.2867   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -2.2869   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133    2.6755    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    2.6756    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -0.9405   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -0.9404   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.5357   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5355   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7020

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
3 0.09
4 0.09
5 0.08
6 0.08
7 0.4
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
6 1 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>
00001B6C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.6708

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339068311765378595
10411042 1 15816782797414449227
10608611 8 18410852165888693984
10967382 1 18410575063198811430
11132069 177 18411975858218912592
11471102 20 18410851036322461565
12032990 46 18410862061492973699
13140716 1 18410855417189084273
13221675 6 18410573989446457410
13380535 76 18410573989446736739
13897977 150 18410290285545354445
14144814 61 18409729564584968800
14325111 11 18410573989462483040
15196674 1 18410855464423168069
15219456 202 18411983550489443917
15309172 13 18411708689968227563
15442244 35 18194682566640744490
15536298 74 18343019986894306332
15775835 57 18410578383198092165
16945 1 18410855447248658083
18186145 218 18341899558475326436
193761 8 17690280408870526660
200 152 18131059447038586149
20510252 161 18272373083085841785
20645476 183 17823998903036646790
20645477 70 18340482262544412759
21267235 1 18410865360028129863
21501502 16 18410855464423161573
2334 1 18410574015221542433
23402539 116 18343291587556574486
23402655 69 18341888563549102373
23463225 33 18335700516244365640
23559900 14 18272369768309611372
2748010 2 18410013238526834805
335352 9 18050285868938211572
43471831 8 18335135358520077083
474 4 16879921983169281956
5104073 3 18410856563934777345
528886 8 18411132528473708195
53812653 166 18342172276071742960
54173680 148 18120657099955297819
69090 78 18343578572823559303
7364860 26 18197498415661431686
8809292 202 18260272970686338771
9709674 26 18411986892196046598

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.29
2.01
0.6
0
0.39
0
-0.99
-0.01
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.27

> <PUBCHEM_SHAPE_VOLUME>
155.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$