39425
  -OEChem-10101915213D

 36 38  0     0  0  0  0  0  0999 V2000
    0.7523    1.4601   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6978    1.4066   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    0.1405   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    0.0977   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -0.7215   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -0.2709   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    2.6381    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    2.5931   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.4482   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.4484    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.4486    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.4502   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424   -0.8335   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419   -0.8336    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -0.8059    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627   -0.8075   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124   -1.0260    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361   -0.9853    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -1.8034   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    2.4891    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    2.8735   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    3.4834    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    3.0676    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    3.2573   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    2.3462   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -0.3011   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -0.3014    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -0.3121    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -0.3150   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -0.9831   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -0.9832    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0858   -0.9442    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884   -0.9470   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -1.3257    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860   -1.2634    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
39425

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.26
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 0.31
20 0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.2
5 -0.15
6 0.05
7 0.05
8 0.51
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
5 1 2 3 4 5 rings
6 6 10 11 14 15 18 rings
6 7 12 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00009A0100000001

> <PUBCHEM_MMFF94_ENERGY>
64.6363

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 16515406261483598333
11543360 7 15647057079032727746
11796584 16 17312819368514948491
12107183 9 15191945963380977647
12363563 72 18409735062085065796
12553582 1 18410857659162311150
12596602 18 15769775758032193459
12707595 3 18334575763041011136
12892183 10 15770060518579238086
13140716 1 18268146646214195995
13675066 3 17418099819035494675
13685833 64 18335706078733773699
13760787 5 18335988644099044269
13862211 1 18410851062087549063
14252887 29 18131070416163721594
14341114 176 15554451811869300842
14366163 111 13984657057633363558
15188451 53 17203315750425889415
15848700 24 18342455945882028884
16752209 62 18261101933480718107
17349148 13 18131073761626708103
1813 80 18271815613621316908
18186145 218 17821726178353226585
18222031 100 18343580754603551150
19141452 34 17632856447331694527
193927 3 18410583880756218059
200 152 17967249784456925739
20028762 73 18129945723212216447
20369508 70 18260263083866542104
20645477 70 18337387261670849031
20671657 53 18260828206667610037
21033648 29 17203031985635082561
22182313 1 17916031144216654629
23175994 123 18260831518704300973
23402539 116 18411697656054799727
23402655 69 13984654841520058983
23536379 177 15719387317684419471
23557571 272 18130514020303845116
23559900 14 17313102002995295173
23845131 108 16907803037875010369
25147074 1 18338816557788815497
3004659 81 16805597032919573474
312423 11 18336559269138489532
314173 85 18272090491549229745
32948 21 17240472594539418509
34797466 226 16371020610527101318
351380 3 18410573985157252070
42 15 16702306749630941167
465052 167 18337681900622673107
4990 188 14056998317271207610
5104073 3 18411702084198179417
7495541 125 17822297932456841763
7970288 3 18410855460129233638
8863177 126 17824838973302951395
9841814 1 18335412504686510416
9971528 1 18060420231105087936

> <PUBCHEM_SHAPE_MULTIPOLES>
381.05
11.39
1.85
1.24
0.24
2.01
0
-6.67
0
-0.08
0
0
-0.39
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.176

> <PUBCHEM_SHAPE_VOLUME>
210.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$