60022838
  -OEChem-05092402403D

 40 42  0     0  0  0  0  0  0999 V2000
    0.1241    2.1435   -0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    0.3521   -0.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.5274   -0.5350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -0.7634   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -0.0808    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    0.0200   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    2.1359    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    1.3673    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    1.5087   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419   -0.0463   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985    0.8627   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -2.1492   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492   -0.8009    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -0.8728    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    0.4495    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.3688    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873    3.6148    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.8525   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -2.1805    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706   -1.7819    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740    2.2849   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3093   -1.3151    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    1.8195    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -2.6963   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -0.2957    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.1544   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    1.2218   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -2.1058    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    3.8817    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    3.9820    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    4.1420   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -3.9272   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -2.8143    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013   -2.7294    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    2.7852   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    2.3434   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115    2.8518   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -1.1292    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -0.7802    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4457   -2.3835    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60022838

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.1
11 -0.14
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.46
20 -0.15
21 0.14
22 0.14
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
3 -0.49
32 0.15
33 0.15
34 0.15
4 0.09
5 0.03
6 0.36
7 -0.12
8 -0.18
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
24

> <PUBCHEM_CONFORMER_ID>
0393E03600000001

> <PUBCHEM_MMFF94_ENERGY>
83.2065

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18268150851878852006
11405975 8 18412829075448272553
114674 6 18261109686245496986
11552529 35 17843686805868454475
12107183 9 18126859192208553601
12403259 226 18408600331958032613
12507560 40 18409727378805421797
12553582 1 18270387309858210350
12596602 18 16773792649093773466
12633257 1 18270411494707933345
13009979 54 17702957920068402736
13140716 1 18270121193109627929
13402501 40 18335422352535070130
13533116 47 18340208583001766531
13583140 156 18338224995152814599
13785724 45 17913225177684606974
138480 1 18411979165866580488
13955234 65 18269553995702368800
14341114 176 18412267241838090947
14790565 3 17977667833994785780
14866123 147 17116636536859866170
15042514 8 17835801898731599122
15196674 1 18410011018208311613
15352361 1 18410012091791854034
15475509 35 17241307141371850640
15475509 84 17917718950268529856
15927050 60 17910110545601742502
17349148 13 17489868219813491397
17492 89 18410574028502641963
17844677 252 18413113844564698257
1813 80 17095241427730889429
18785283 64 18263639722920526068
1979834 28 17917709076766449846
20645477 70 18408038537329234098
21033648 29 17344606185191141683
21049683 271 18334585663716686540
21065198 57 18410855477756501837
21065199 12 18409445916671440857
21065201 7 17603578626105983585
21197605 99 18051137187682360843
21267235 1 18411426085478674766
21792934 111 18407763643334418321
21859007 373 17750775702620514917
221357 26 18408322172811813563
221490 88 18409730651507204104
23557571 272 17531238478938776125
23559900 14 18410004425581133881
3004659 81 18041283158689770214
314173 41 18339082592906086734
335352 9 18266739082858471117
3421961 26 18411980265240369776
350125 39 18409735058254458685
4214541 1 18337108965091276077
465052 167 18343305838490716934
5104073 3 18341046324456553248
6443956 14 18410576150395269052
7495541 125 18408042905411252886
8272917 22 18341618173903737140
8863177 126 18188220895724078179
9709674 26 18334859467348796387

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
12.16
3.33
0.74
10.8
1.46
-0.01
-5.99
-2.08
-3.22
-0.21
0.21
0.05
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.885

> <PUBCHEM_SHAPE_VOLUME>
237.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$