10614
  -OEChem-04182417563D

 35 37  0     0  0  0  0  0  0999 V2000
    0.0318   -0.0033    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -0.0863    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.2402    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    1.3250    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.4615    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -2.2881    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    1.7935    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.7112   -0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -1.2229   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    1.9626   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901    0.3842    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -3.4048    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    2.9920    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270   -0.7886   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -2.3394   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108    3.1613   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851   -0.2407   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -3.4305   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    3.6760   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -0.0013    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    0.9544    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -2.2762    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312    1.2654    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -1.1365   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -0.4012   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    1.5831   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    0.8116    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -4.2548    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    3.3923    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -1.2720   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -2.3618   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    3.6924   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2386   -0.2998   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -4.3005   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008    4.6087   -0.6212 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  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  2  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
  9 25  1  0  0  0  0
 10 16  2  0  0  0  0
 10 26  1  0  0  0  0
 11 17  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10614

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 0.43
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 -0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
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>
3
6 2 5 8 11 14 17 rings
6 3 6 9 12 15 18 rings
6 4 7 10 13 16 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>
0000297600000001

> <PUBCHEM_MMFF94_ENERGY>
64.8874

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17616816526602060724
10165383 225 17835546846040811228
11101153 10 15601467624779681415
11322862 65 18198072390811251998
11578080 2 16414333728009407267
116883 192 18341613775582919559
121448 382 18124288563475823117
12532896 13 18268145349286676384
12553582 1 18049460415185158914
12707595 3 17829326144110825218
12730499 353 17618513082135775193
12788726 201 18409439302094640650
13004483 165 18267855258769574538
13134695 92 17691668400619446815
13140716 1 18266459995403139289
13149001 5 17830421197904965655
13681431 1 17834113430421804543
14022347 108 18335706104002677427
14955137 171 17115513394527671672
15309172 13 18049730619983146584
15490181 7 18050001099716303281
15842332 3 17894347766422451706
16945 1 18343017787454325979
17357779 13 18129648845948856406
17539 30 18412819209449496734
1813 80 17982754148429024246
19591789 44 18051134692126084707
20600515 1 17683769431839435472
20711985 344 18410287025697007354
21041028 32 18121791792097642579
21285901 2 18131630097436067399
21304303 282 17759756495788390268
21524375 3 18049446932992114322
22112679 90 18120682341504099760
23114952 82 17324351295875664543
23419403 2 17401999824556834917
23557571 272 18267011924961173540
23558518 356 18334576871728285584
23559900 14 18045195354310346242
238 59 17399222058911298669
25 1 17698446520770086904
2748010 2 18053647355162484443
350125 39 18049443643158214755
3729539 64 17188437979344011254
458136 41 17691422810205679809
633830 44 17413029786046951920
6442390 28 18196100936667274201
7364860 26 17257650547946620475
81228 2 18410574015232059737
84936 31 17118878990581706211
9925002 15 18263663903148637437
9981440 41 16697464509581694624

> <PUBCHEM_SHAPE_MULTIPOLES>
391.01
5.01
4.82
1.34
6.78
0.77
-0.06
-0.75
-0.26
-6.56
-0.33
0
-0.04
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.891

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$