3564
  -OEChem-06192615443D

 30 32  0     0  0  0  0  0  0999 V2000
    4.3256    0.1130   -0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    1.3265   -0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    0.0614   -0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -0.7622    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    0.5554    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -1.8171    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -0.8069    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    0.5192   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -1.3378   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    0.9392    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -1.8375    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.8611   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.1790   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    2.3825    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -1.5078    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    1.4901   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -2.7540   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -2.0148    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    2.3356   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -1.4234   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063   -1.9960   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -2.8779    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    1.9110   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    2.7317    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724    2.5062    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    2.9883   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.3041    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597    2.0508    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3244    1.9391   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    1.5386   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3564

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.47
11 -0.15
12 -0.15
13 0.08
14 0.06
15 -0.15
16 0.28
19 0.27
2 0.03
22 0.15
23 0.15
27 0.15
3 -0.7
4 -0.18
5 -0.24
6 0.18
8 -0.15
9 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
5 2 4 5 7 8 rings
6 3 4 5 6 9 10 rings
6 7 8 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00000DEC00000001

> <PUBCHEM_MMFF94_ENERGY>
47.6212

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187642492546507557
10411042 1 17257373471592271858
10608611 8 18411697664586841880
10616163 171 18412265059900265807
10967382 1 18410010992269507867
11132069 177 18408319990899673504
11806522 49 18337668740800426951
12346645 44 18409166610484260210
12491281 212 18338242565790078177
12500047 106 18340762654920345657
13140716 1 17904490953792508635
13380535 76 18408323284944807026
14144814 61 18409448046806252291
14325111 11 18410573955091987312
14897335 6 18409728430666051830
15196674 1 18410292488768683654
15219456 202 18341336599821304678
15442244 35 18194118517001790978
15536298 74 18341613681510630166
16945 1 18337957903900362219
18186145 218 18191307082880598927
19591789 44 15595842197105111283
200 152 18201431523878873615
20510252 161 18271811194368877841
20645477 56 18336830801608671341
20645477 70 18270679762196466046
21267235 1 18410301301983819115
21501502 16 18337948995921983971
23366157 5 18041283141451878746
23402539 116 18341323470797111223
23402655 69 18341041935500980285
23463225 33 18335700516212866542
23557571 272 18201167606475241972
23559900 14 18199746934821670734
2748010 2 18410293656989186735
296302 2 18335139795247154174
3312278 4 18413673508488180673
335352 9 18050285869086125486
34934 24 18408879620774738239
4214541 1 18411419479776574028
474 4 17604155934177520612
4990 188 18059867142860678868
5104073 3 18409167675530655474
53812653 166 18341609334929698400
57096353 35 18410853304075847678
58051976 378 18411981398795218502
69090 78 18340201900085427295
7364860 26 18268711602508317918
77779 3 18411983546484672438
8809292 202 18115873073639683275
9709674 26 18411987952958088150

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.74
2.14
0.63
3.78
0.18
0
2.37
-0.44
-0.9
0.1
-0.06
-0.02
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.47

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
