61133221
  -OEChem-04242416413D

 36 37  0     0  0  0  0  0  0999 V2000
   -2.6572   -1.6887   -0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.0323   -0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768    0.7897    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -0.0911    0.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -1.3996   -0.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    0.9618    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -0.1136    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.6556   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.9433   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.1599    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -0.6463   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    0.9917   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -1.2420    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    0.9684   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -1.2651    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.7085    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -0.8951    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2511    1.4596    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390    0.1579    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361   -0.1831   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -2.9843   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -0.9328    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    1.8997   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.1090    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    1.8386   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -2.1516    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    2.7294    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141   -1.8781   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337    2.2791    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8017   -0.0346    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -3.2941    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -3.0493   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -3.6900   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -2.2734   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6160   -1.4278   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    1.7024    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 36  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  2  3  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61133221

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
9
2
8
4
7
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.09
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.41
21 0.28
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 -0.34
30 0.15
34 0.4
35 0.4
36 0.4
4 -0.55
5 -0.85
6 -0.51
7 0.12
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10

> <PUBCHEM_CONFORMER_ID>
03A4D1A500000005

> <PUBCHEM_MMFF94_ENERGY>
81.8973

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16988555776112640067
10411042 1 17980196715323729815
10616163 171 18412263969379661615
10968037 39 18335138700584290663
11045977 3 17917424362793171417
11315181 36 18411420626823122489
11524674 6 17060336309989164879
12107183 9 17617094703033501649
12236239 1 18409449171908290240
12616971 3 17386008398851404830
12838862 33 18263906831194383573
13167823 11 18408040718956440051
13288520 33 18412545405600822613
13631057 29 18340202020176200339
14341114 176 18413111636824861980
14933364 13 18342741819280063304
15042514 8 18339083813225684723
15196674 1 18409166588845984346
17844677 252 18343590616323547808
1813 80 17240490169213447167
18681886 176 18342171211194030288
19141452 34 18411983563748976815
200 152 18412825780802226489
20681677 155 18410855451870796755
21236236 1 18412262873740767499
21267235 1 18335710450883659435
21709351 56 17967810561204427092
23035841 295 18412263909249567226
23402539 116 18334855034646764510
23402655 69 18408322176937858834
23536379 177 18342458119304292328
23557571 272 18130792230725842752
23559900 14 18272079543904744745
23622692 118 18127966623909114399
300161 21 18335977597432674193
3004659 81 18337676317887744966
335352 9 18411416229272223973
34797466 226 17704080624762455652
34934 24 18188204313033922881
3545911 37 18412826871597208553
4073 2 18188214303471186834
4214541 1 18411981356177990977
4325135 7 18407761447952034748
4340502 62 15429753982645597328
4463277 17 18409730647011867704
5104073 3 18409445890621829232
542803 24 17489869314956467777
559249 180 18409164377333550195
59755656 215 18271532992194540350
59755656 520 16877944940475818963
67856867 119 18263927803182593292

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
14.91
2.1
0.69
11.97
0.98
-0.01
-1.27
-0.71
-1.97
0.26
-0.08
0.03
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.51

> <PUBCHEM_SHAPE_VOLUME>
219.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$