68923488
  -OEChem-04262401323D

 41 42  0     0  0  0  0  0  0999 V2000
   -1.1781   -2.4697   -0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    2.2276   -1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    0.9678   -0.5650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    0.1723   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    0.7992   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -0.0877   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456   -0.1061    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -0.3075   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -1.4411   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -1.2893   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929    1.1372   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    0.5544    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    2.1394   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.4494    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -2.6777    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -0.3557    2.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -1.6870    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472   -2.7999    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    2.5505    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.1226    1.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -0.7376   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    0.8366   -2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    1.7612   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    1.0208   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -0.3295    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -1.0602    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.4936    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4548    0.8033    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.9330   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    2.9709   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    0.3791    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -3.5726    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925   -1.2909    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333    0.1364    3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263   -0.6001    3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -1.7774    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -3.7654    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -2.2869   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    2.4172    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    3.4190    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    3.3032    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68923488

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
19
16
25
3
24
6
13
14
9
21
17
20
22
5
7
10
2
8
18
11
4
12
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 0.05
11 0.62
13 0.44
14 -0.15
15 -0.15
17 -0.15
18 -0.15
19 -0.29
2 -0.57
20 -0.3
3 -0.48
31 0.15
32 0.15
36 0.15
37 0.15
38 0.45
39 0.15
4 0.14
40 0.15
41 0.15
6 -0.12
8 0.12
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
041BB06000000001

> <PUBCHEM_MMFF94_ENERGY>
42.8828

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18412545448376727664
10928967 22 13625821646233208033
10967382 1 18265307596091470718
11471102 22 18334580101290387055
11640471 11 17704070728746050209
11796584 16 15357988910308642211
12390115 104 17836645597702365384
12633257 1 18337688425226343243
12892183 10 18336840770528420137
13140716 1 18265316460677330334
13257819 101 12966548834356237778
14022349 108 18338218445396337256
14178342 30 18049716613994047892
14790565 3 17972610050167737660
14955137 171 18199200507243407838
15342816 4 14707499152108139281
15475509 8 17559699273368318484
15475509 84 18052832351149578329
16945 1 18193812934658413358
17357990 137 17489591147320761893
18785283 64 18260553367831940696
20723712 36 17845661334871250251
21029758 27 18116710721269249102
21041028 32 18125159329767110512
22849341 161 17987247637951020402
2334 1 17975112542837183110
23559900 14 16877944901984305383
2748010 2 18118102891910656270
31174 14 18335986380619708555
352729 6 17037243555571617070
427121 178 18126869289286477217
458136 41 18335705009044356276
46194498 28 9943528449878034593
5262128 65 8646227972503298569
58807428 26 18120630669248440616
5895379 119 15769785649462806529
7364860 26 18196627731896844356
81228 2 16970815997764526516

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
7.32
3.4
1.81
8.09
0.52
-0.65
0.62
-5.66
-4.51
-0.79
2.14
0.44
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.424

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$