27476
  -OEChem-09032120383D

 35 37  0     1  0  0  0  0  0999 V2000
    2.2734   -0.4652   -0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    2.2564    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    2.2375   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492   -2.4817   -0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3047   -0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -2.0099    0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    1.4588   -0.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    0.5884   -0.1842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767   -1.7534    0.4837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    1.0050    0.8621 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2983    0.4235   -0.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3950    1.0991    0.4358 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5708   -0.1644   -0.4006 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0260   -1.3619    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    0.1857   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.6276    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.8849    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627   -0.7302    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.5828   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308    0.9468   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    0.3265    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    1.1922   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    1.1856    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -0.0090   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -1.6214    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -1.1748    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    2.8282    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -2.2628    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    3.0278    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -2.6354   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3084    2.5617   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704    0.2950   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    1.9795   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682    0.8405    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708   -1.5068    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27476

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
10
12
11
2
3
9
5
13
6
15
1
14
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 -0.03
16 0.04
17 0.14
18 0.59
19 0.44
2 -0.68
20 0.37
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.58
8 -0.47
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00006B5400000004

> <PUBCHEM_MMFF94_ENERGY>
47.8824

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.286

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18259697917678783013
10608611 8 18339640139310634136
10646746 165 18408321072978302533
1100329 8 16754374912953606832
11132069 177 18260266361095543469
11405975 8 18412547591659964275
12236239 1 16805323292545673868
12403259 226 18411414020878357089
12403259 415 18187359887998660021
13134695 92 17703496719473732112
13675066 3 18114186362604196907
14866123 147 16902156994274120714
15196674 1 18408886256668002623
15219456 202 18342738550134542405
15536298 74 18409727357103809834
17804303 29 18408889516205542358
18186145 218 18271534125580200041
19049666 15 18412260649211010760
192875 21 17703790288666599592
19591789 44 18409166606263678683
200 152 17560795524820290055
20510252 161 18410858797771665609
20645477 70 18273217486878695374
21065198 57 18410856572756826017
21267235 1 18336554819525802171
23402539 116 18412255151663447527
23559900 14 18410573985626204940
3004659 81 18042976372579977774
3286 77 18343299266768351413
335352 9 18337671897722527207
350125 39 18190461554476512429
351380 180 18342170047057406853
4214541 1 18408323280570270166
495365 180 17560506400396205096
5104073 3 18409168826729525331
59755656 215 18117556232731356199
633830 44 18260822709309742927
69090 78 18272082820843309719
7364860 26 18194679272422453507
77779 3 18408605876591519285
9709674 26 18336269032565645066

> <PUBCHEM_SHAPE_MULTIPOLES>
363.21
9.24
2.32
0.82
2.86
0.17
0.06
0.38
-0.36
-1.03
0.2
-0.32
-0.15
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.537

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$