7647
  -OEChem-04252409583D

 28 29  0     0  0  0  0  0  0999 V2000
    0.4479   -0.0177    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -0.0175   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -0.0068    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -0.0069   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -1.2100    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.2099   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805    1.2060    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    1.2061   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -1.2001   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653   -1.2001    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    1.2158   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501    1.2158    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    0.0127   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.0127    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -0.8934    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.8502    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.8912   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    0.8486   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -2.1594    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -2.1615   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516    2.1479    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    2.1502   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -2.1367   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038   -2.1368    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    2.1601   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    2.1600    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6955    0.0204   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068    0.0204    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7647

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00001DDF00000001

> <PUBCHEM_MMFF94_ENERGY>
35.6197

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113612370653932701
10616163 171 18340487867144996119
10680689 15 17603586314007740261
11615757 297 17917716824280173505
12107183 9 17690280413212857019
12346177 29 15410599424378609365
124424 183 17632292367864781169
128620 24 15719110257849641090
13167823 11 18410854364917165839
13675066 3 17775278353040562802
13760787 19 18342175574432630822
13897977 58 18410296925865597877
14123238 8 18410575093258288278
14341114 176 18410864256421813049
15196674 1 18410573989446424941
15239154 128 18410576184180377701
15242433 33 18411982463847043198
17834072 33 18411980290646222159
17834074 16 18410857663452055663
18186145 218 18113611275030823586
19050596 39 18408318891245620962
19422 9 18410856559639796067
1986462 14 18409167701421699829
200 152 18202282506685885947
20645477 70 18343303622266480110
21267235 1 18410864260516378663
21652331 79 18409166619000725069
22485316 2 18411134736081779302
23402539 116 18334570248218607164
23402655 69 18412265034520364812
23559900 14 18412539912174172848
3268164 11 16733254695128529663
3545911 37 18410575088963515868
42 15 18409450275688518078
4214541 1 18411136913878144201
474 4 17459757106345528916
4990 188 18341619200559332486
5104073 3 18410572885666204578
522135 26 18413670197516814142
5281201 14 18335423448167949148
542803 24 17240485805558237900
77779 3 18410856563934756869
9709674 26 18410862070083583942

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
10.62
1.45
0.71
0.07
0.01
0
0.03
0.06
0
0
-0.01
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.733

> <PUBCHEM_SHAPE_VOLUME>
152.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$