6802
  -OEChem-06042102333D

 33 35  0     1  0  0  0  0  0999 V2000
    2.2215   -0.4119   -0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    2.1696    1.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891    2.3273   -0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -2.3516   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -1.9425    0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -0.3974   -0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889    1.2170   -0.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -2.1864    0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    0.3084   -0.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    2.5808   -0.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.4021   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8408    0.9633    0.9086 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2808    1.1477    0.4720 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5091   -0.0698   -0.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0332   -1.2759    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    0.0060   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -1.7414    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -1.0861    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -0.9751    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    1.3159   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    1.1893   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.2452    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    1.2425    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    0.1506   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -1.6033    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -1.0592    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    2.8148    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -2.3419    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    2.3900   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    2.0325   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -2.5319   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    3.3466   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    2.7855   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6802

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
14
5
11
15
1
16
8
9
13
6
10
7
3
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.85
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 -0.07
17 0.04
18 0.14
19 0.87
2 -0.68
20 0.55
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.68
5 -0.57
6 0.05
7 -0.53
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
00001A9200000002

> <PUBCHEM_MMFF94_ENERGY>
55.0531

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18259977193684998661
10608611 8 18411979203966995400
10646746 165 18409165497892597244
1100329 8 16611387806802059752
11405975 8 18412546474826165913
11578080 2 13972848182908878834
12403259 226 18340483456492339369
12403259 415 18411138030538103085
12403260 363 18411408514730309735
12507560 40 18411976988264744784
13134695 92 17489294249359409400
13464514 151 17981605966421533061
13675066 3 18272642433675564282
14866123 147 16902722143266680218
15196674 1 18410011039498271877
15219456 202 18343018921404878276
15442244 35 18409729534873625488
17492 89 18409167744250956250
17804303 29 18409170991266707550
18186145 218 18272661124998631472
19049666 15 18412823616222949488
19591789 44 18409448081187635315
200 152 17561358483363743439
20510252 161 18339081592141712233
20645477 70 17989215862717779638
21065198 57 18410011018033985014
21065199 12 18410853295680968104
23559900 14 18341892940553046542
3004659 81 18043257839009003878
3286 77 18413103978623873383
335352 9 18193838145710103077
350125 39 18336552633745787395
4214541 1 18408604742741265212
495365 180 17632280294801454568
5104073 3 18410012139041549073
633830 44 18335693932049036151
69090 78 18201435938857626383
7364860 26 18194960730256218263
77779 3 18408324393098746596
81228 2 17972029499353349651
9709674 26 18337113461796038514

> <PUBCHEM_SHAPE_MULTIPOLES>
357.34
8.41
2.58
0.83
0.08
0.28
-0.08
-0.59
0.48
0.12
-0.09
-0.33
0.18
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.519

> <PUBCHEM_SHAPE_VOLUME>
193.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
