85119654
  -OEChem-09042103143D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.1576    2.4583   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -2.9071   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -0.4980   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    0.2914   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184    1.2455    0.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8876    0.4797   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    0.8242   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.6157    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -1.1403    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    0.2870    0.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5117    1.3874   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -0.6968   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -1.0171   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -1.7090   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    1.6132    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    0.5778   -0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    0.1826    1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -1.9944    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    1.2940   -2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -0.3949   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    0.1975   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    1.8734   -0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    1.8701   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    2.1582    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -1.8829    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -1.2309   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    2.0864    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    2.3394    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960    0.7354    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    2.9917   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.6700   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    1.5034   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    1.1022    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008   -0.6493    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0208    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.6927    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   -3.0155    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138   -0.2955   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85119654

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
11 0.14
12 -0.12
13 0.14
14 0.54
16 0.28
18 -0.3
19 0.1
2 -0.57
20 0.1
21 0.1
22 0.1
3 -0.68
30 0.4
36 0.15
37 0.15
38 0.4
4 -0.05
5 0.51
6 -0.2
7 -0.2
8 -0.28
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
5 8 10 11 12 13 rings
6 4 5 8 9 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0512D2A600000001

> <PUBCHEM_MMFF94_ENERGY>
53.7469

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.586

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17894911832619171730
108231 29 18129380565269908585
10863032 1 17749379382259789027
10967382 1 18337953385446969831
11132069 177 18272362109591761952
11315181 36 18411989057761123984
11578080 2 17099985906526089740
12186901 62 18334587866485964702
12403814 3 17385439917349429741
12423570 1 17542215105503541873
12592029 89 17895469216189255555
13024252 1 14851608791017728737
13027679 85 18199754815854232201
13140716 1 18337386157780176441
13296908 3 18341893055984303112
13538477 17 18114173151469267866
13583140 156 16587744222481264433
13760787 19 17530679913861919122
14614273 12 18264487282796781341
14911166 2 18411415102988634917
14993402 34 18334294249663062420
15309172 13 18336840709733804264
15775835 57 17894630340061418404
16752209 62 18335973272269167098
16945 1 18409158896622880209
17357779 13 18050833705545861799
18186145 218 18342164566526500605
19868273 293 18040428893387663316
200 152 17489863830251549820
20510252 161 18342180019797356106
20645476 183 17748827435933718458
21339142 51 18334575771762912085
21501502 16 17984989193580185550
21637258 2 15554146148121790629
22182313 1 18121483920157082389
22802520 49 18058187045579696910
2334 1 18121494923615218997
23402539 116 18273208699021829070
23419403 2 16542072888727489140
23493267 7 18113617889064337915
23557571 272 18271817859783951559
23559900 14 18342736334902108472
25 1 18264479599416637557
2748010 2 18195236943707645493
3286 77 14836113386352840778
3312278 4 18408606976055726363
353137 74 18340482249575030033
4175511 318 17749383763168622757
5104073 3 18408887373496838880
528886 8 18409441479996513377
74978 22 18337106869173765284
81228 2 17909818078881308570
8809292 202 18408889567813721674

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
6.2
2.24
1.18
4.63
0.74
-0.27
-0.06
1.07
-1.34
-0.21
-0.09
-0.34
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.918

> <PUBCHEM_SHAPE_VOLUME>
198

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$