12408761
  -OEChem-05072416243D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.8129   -2.3004    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    2.6738   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    1.6886    0.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -0.2875   -0.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    2.3780   -0.4687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -0.9025    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    0.3959   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    0.0057   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -1.1593    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    1.2649   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    1.5332   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -1.9731    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.6267    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576   -1.7396    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499   -0.4415    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    0.5773    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.0747    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    0.5481    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -0.8508   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320    0.0744    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705   -1.3245   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -0.8620   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -2.9946    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793    1.6296   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -1.2656   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6437   -2.5703    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5197   -0.2605    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    3.2806   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    2.3019   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885    1.2727    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -1.2111   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986    0.4338    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -2.0484   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -1.2298   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12408761

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
5
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.11
11 0.47
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.54
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.54
5 -0.9
6 0.09
7 0.09
8 0.12
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 17 18 19 20 21 22 rings
6 6 7 12 13 14 15 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
20

> <PUBCHEM_CONFORMER_ID>
00BD57B900000006

> <PUBCHEM_MMFF94_ENERGY>
87.2279

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18271794771073275768
10319926 262 18267283367390062802
10411042 1 18192433189869570291
105312 117 17678723541283855821
11128504 68 16877950455535164158
11524674 6 16917067763062519886
12011746 2 18408316675533015821
12107183 9 17539960681285211818
12236239 1 17312822663002225134
12403259 415 18272927211313547944
13140716 1 18264778830083542473
13288520 33 18408605872739624727
13402501 40 18343023285382165246
13533116 47 14692579780310551502
13675066 3 18130783473561572976
13862211 1 18336545010305859727
14341114 176 18343024406131051392
14386348 63 18273216387461791966
14528608 73 11025796517867238490
15196674 1 18337673117556620301
17492 89 17905609153140052411
17804303 29 18411139155756140169
17844677 252 18411423899651615952
1813 80 17676485077248308388
18927931 339 18409452496809375311
19141452 34 18059573637016459935
200 152 17274820246653260291
20028762 73 18201155580836709359
20374829 77 18335420174964947818
20645477 70 17274826805796491078
21033648 29 17560503037231110360
21033650 10 17752507373220037724
21065201 7 18336260146636395274
21236236 1 18341050731646957553
21267235 1 18335990830142621155
21279426 13 18196092148873919462
21623969 137 17632579332131761638
21682296 61 17845664637912585278
2297311 6 18411427193695976508
23175994 123 17489870431827462536
23402539 116 18412820313620179591
23557571 272 18341338799213663212
23559900 14 18411694421865622905
23845131 108 17477219232401940521
239999 70 18342740715805784102
3004659 81 18259708908868819414
335352 9 18408886235747210421
34797466 226 18131082567185566700
350125 39 18410577305225007164
4214541 1 18411138009147630160
4325135 7 18260269690122615412
4340502 62 14979687619430176991
5104073 3 18339363070938656609
542803 24 13614521870290870386
59755656 215 18336262353996897567
9709674 26 18266178520458297722

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
13.23
2.19
0.82
8.54
0.5
0.01
-4.53
1.11
-1.82
-0.16
0.74
-0.02
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.644

> <PUBCHEM_SHAPE_VOLUME>
221.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$