74027047
  -OEChem-09042108093D

 39 42  0     1  0  0  0  0  0999 V2000
   -1.1730    2.2480   -2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.8661    1.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    2.4459    1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    0.4402    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    2.3398   -0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0354    1.4547   -0.0100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5390    1.9951   -0.0114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3989   -0.0151   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.4252   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    0.5079   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -0.9732   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -1.8106   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    0.0589    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -2.3307   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -2.7471   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -2.2311    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -0.6053   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266   -1.3024    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -0.4339   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930   -0.4247    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -0.0823   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -0.0732    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.0981    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    3.3859   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.6332   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    2.5009   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    0.7726    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -3.0835   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -3.8142   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -3.2908    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584   -1.6410    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.8573   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    2.7917    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    3.4086    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.5701   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -0.5545    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.0499   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    0.0644    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430    0.5231    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 32  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
  4 23  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74027047

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 0.08
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.4
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.53
5 0.28
6 0.42
7 0.42
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 donor
6 17 19 20 21 22 23 rings
6 5 6 7 8 9 10 rings
6 8 9 11 12 14 15 rings
6 9 10 12 13 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0469902700000001

> <PUBCHEM_MMFF94_ENERGY>
74.3331

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.896

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269536318329018354
10411042 1 17978791538862123183
10493431 412 18198072382802098993
10498660 4 18336827489787706420
10759866 29 18114176385590477314
10906281 52 18334871489431398819
1100329 8 18264774448963965651
11132069 177 18412265025640422751
11578080 2 13468203217762903577
11595378 159 18041823087422760928
11680986 33 17905044008310097803
12011746 2 18341604928351268383
12107183 9 17684919212271002298
12173636 292 18124596375334716405
12236239 1 17749387083674396178
12390115 104 18129394712808116913
12403814 3 17894632509231321877
12553582 1 18337105786821407907
13027679 85 18342454868172623009
13140716 1 18195250146864661035
13224815 77 18338234864818874506
14142880 1 18338519634389201901
14614273 12 18262512568608374541
14787075 74 18201151152265665672
14790565 3 18339093609476615097
15042514 8 18265617756760041043
15209289 33 18343022207334493155
16752209 62 18408602560924499402
16945 1 18341895178078091947
17349148 13 17094957745531254866
17357779 13 18270665576219680519
17804303 29 18341612676350957611
200 152 16587738741954879446
20028762 73 17913775183250813175
20510252 161 18342740693349655602
20600515 1 18267600154569821199
20691752 17 17751623567091092857
20715895 44 17462547430744373925
21029758 27 18187930646260491335
21033648 29 17060328613650070954
21267235 1 18337678628258481259
22907989 373 18115005434205400109
2297311 6 18342186591392977750
2334 1 17979070814946726011
23402539 116 18339636836417720758
23557571 272 18273503377355709356
23559900 14 18272093734872167174
238 59 16891143212263301653
2748010 2 18194955477779837815
283562 15 18412544293468160635
335352 9 18338514244706405751
34934 24 18336821997231474783
350125 39 18410858780723944401
469060 322 18261409857361864635
474 4 16951981763487670076
5104073 3 18340486660717654818
59755656 215 18341616967329910790
7097593 13 17536573137484466978
81228 2 18336555970524134235

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
8.79
2.75
1.13
8.94
0.3
-0.1
-0.63
0.28
-2.94
-0.07
0.6
0.52
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.655

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$