56842432
  -OEChem-12282222053D

 35 39  0     0  0  0  0  0  0999 V2000
   -0.2371    0.9084   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040   -0.4818   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    1.2825    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    1.8195   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -1.0334   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -1.0350   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.0726    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048    1.2706   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.1304   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128    2.6247    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    3.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -2.3216   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -0.0973    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -2.4179    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819    3.5760    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    2.2140    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -2.4982   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431   -1.3998    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897   -2.8956    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -2.0067    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    2.9467    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    3.9826    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -3.2011   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    0.7483    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884   -3.1598    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    4.6341    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.0091    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    2.0459   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    3.2758   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    2.0545    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -3.5050   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -1.5688    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -3.9659    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -2.3790    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56842432

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
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
32 0.15
33 0.15
34 0.15
35 0.15
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
5 1 2 3 5 7 rings
6 1 2 4 6 8 9 rings
6 1 3 4 10 11 15 rings
6 5 7 12 13 18 19 rings
6 6 9 14 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
036358C000000001

> <PUBCHEM_MMFF94_ENERGY>
98.2812

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17907833152163298658
10411042 1 18410856559709153859
10616163 171 18267587901455834990
10693767 8 17986396804872005750
10967382 1 18266741478948678598
1100329 8 18123470471101166993
11578080 2 17459168730016501476
116883 192 18339924809679599199
12553582 1 18410859866923246311
12788726 201 18262238798624073898
13140716 1 18411697673472026480
138480 1 14807976424052221477
14178342 30 17767388442198944195
14223421 5 18411978036067953472
14790565 3 17832997417599301541
14866123 147 17907580220794853219
15042514 8 18049444738332696739
15196674 1 18410856607285564327
15442244 35 18411703149412929819
16087824 20 18193841440984792549
16945 1 18338796702396936612
19591789 44 17401210461096342278
19930381 70 18265893755499487659
20028762 73 17264133255635768142
20510252 161 18054505807513808227
20645477 70 17974838777627741007
20739085 24 18193586456985873777
20775438 99 17692197081603755853
20905425 154 18341619213296554436
21267235 1 18410865368708021067
21421861 104 18260543411675476770
21501502 16 18338805519869979688
221490 88 18263650717435495227
2255824 54 17905047302296819109
23184049 29 18339080380617945766
2334 1 18266458891855026124
23366157 5 18113903741330043620
23557571 272 18056764226489755726
23558518 356 18261679168759545232
23559900 14 18339633469611298560
2748010 2 18339635737190636932
3084891 72 17114093370769901658
3091708 16 9137491941189453089
335352 9 18338798897373028221
34934 24 18340481291707554871
350125 39 18338803307956580032
352729 6 17690842259407213773
46194498 28 17533483780841196991
484989 97 18191020106937570749
5104073 3 18411139173210407851
54173680 148 18194402190996274416
6443956 14 18336547226176207599
7364860 26 18267303325201103859
81228 2 18262242114227776985
9709674 26 17982729675853090814

> <PUBCHEM_SHAPE_MULTIPOLES>
432.17
6.46
4.27
0.62
0.71
1.81
0
-4.15
0
-0.4
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1013.68

> <PUBCHEM_SHAPE_VOLUME>
204.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$