6817464
  -OEChem-05251308293D

 30 33  0     0  0  0  0  0  0999 V2000
   -2.9848    3.3376    0.0007 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -3.3376    0.0007 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.5986    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.5986    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    0.2553    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.2553    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933   -0.4508    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    0.4508    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -1.8001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039    1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    0.1675   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -0.1675   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -2.1672   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    2.1672   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -1.1930   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.1931   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    2.3546    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -2.3546    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -2.6079   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    2.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426    0.9093   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -0.9093   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -3.2197   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    3.2197   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080   -1.5049   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080    1.5049   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6817464

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.38
10 0.09
11 0.35
12 0.35
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 -0.15
21 0.37
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.54
30 0.15
4 -0.54
5 0.08
6 0.08
7 0.03
8 0.03
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
5 3 5 7 9 11 rings
5 4 6 8 10 12 rings
6 7 9 13 15 17 19 rings
6 8 10 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
006806B800000001

> <PUBCHEM_MMFF94_ENERGY>
79.9025

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.623

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18189892196215510262
10366900 7 18337955696054855896
10411042 1 15816502086878860582
10608611 8 18410572847017091044
10616163 171 18412265055668426567
10967382 1 18410575123375832838
11405975 8 18194683665867405947
11578080 2 17169252755358280214
12107183 9 17834113043869467307
12173636 292 18338515244863813725
12403260 363 18335414708067808976
12553582 1 18196079157104367755
12633257 1 18050567335319699536
12839892 36 18338498829646735410
13140716 1 17978510059109351681
13224815 77 18410575101842948138
138480 1 18050285869340073186
14178342 30 18337657621504442920
14223421 5 18410856551055142878
14289901 80 18410855451538227579
14790565 3 17977673326566776444
14866123 147 16469527717223004770
15196674 1 18410855498782867461
15375462 6 18411419539679139566
15442244 35 18194682570861897674
15536298 74 18413390929926622262
17349148 13 17895192263480752152
17492 89 18410292471663356211
18681886 176 18265612264187387880
19050596 39 18410574006626294146
19591789 44 17907578382216391439
19930381 70 18122341551927585521
200 152 18201437025499741051
20286276 3 18338806597780228919
20510252 161 18342459210310732473
20645477 70 18343585131254802110
21065198 57 18266740186152960014
21267235 1 18410583906568421246
21421861 104 18260544481117442010
21501502 16 18338517439090824752
21618674 54 18410572851427901476
221490 88 18409737227107753418
22393880 68 18340776944708809694
23366157 5 18114186289895785838
23402539 116 18335694004931546247
23557571 272 18272941509143768196
23558518 356 18261965046272477787
23559900 14 18268985393498184362
2871803 45 18410008874840211463
335352 9 17906170655087264190
34934 24 18339074995193388047
350125 39 18411140220855353568
3545911 37 18409167718464509813
4214541 1 18410573942212620005
474 4 17749394822983917716
474229 33 18265895946391776946
5104073 3 18338516330983982000
5283173 99 18115571700564670333
58051976 378 18412542128314033062
59755656 215 18409731764009177238
7097593 13 17827346683688352442
7364860 26 18412263900738948758
77779 3 18411420600514904068
7832392 63 18266740169316138092
9709674 26 18410015411875797163

> <PUBCHEM_SHAPE_MULTIPOLES>
409.33
9.19
3.48
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
909.449

> <PUBCHEM_SHAPE_VOLUME>
222.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$