60691
  -OEChem-04262411043D

 36 38  0     1  0  0  0  0  0999 V2000
   -0.6728    0.5871    0.0870 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.5834    0.4767   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -2.3433   -0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    1.8385    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -0.0549    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.0217   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    2.8153   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    0.8856   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -0.4003    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    0.6172   -1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -0.5924    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138   -0.4609   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    4.1325    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -1.0648    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -0.1803    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -1.5832   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -1.0012    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706   -1.1766    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -2.5167   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    1.6693    1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    2.3059    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238    3.0195   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    2.3986   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    1.3282   -2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.8263   -2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -0.6445    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -0.4174   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    4.6096    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    4.8223   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    3.9775    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.7119    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.8067   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -1.4883    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.3750    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   -1.0586    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -3.4595   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60691

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.63
10 -0.15
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.16
2 0.46
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.62
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.37
5 -0.15
8 -0.3
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 3 acceptor
5 2 5 6 8 10 rings
6 3 9 15 16 18 19 rings
6 5 6 11 12 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000ED1300000001

> <PUBCHEM_MMFF94_ENERGY>
45.7305

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18043223894748275333
11725454 13 16985157086454725064
12236239 1 18187369847705870702
12500047 106 18125998257255232664
12553582 1 18340211902769178967
12633257 1 16773793735994994130
12788726 201 18336562563525689465
13009979 54 18260551121421646250
13538477 17 18334857173488029061
13583140 156 17630582584682349418
13911987 19 15719975600199264302
14022347 108 18124626255701477191
14178342 30 18264478487014937042
14787075 74 18046625891705022244
15375462 189 18189059848796698683
15842332 3 17968957296419712948
15852999 172 17770781208548766860
15906896 17 18189632548473575313
16752209 62 18339078186132257069
16945 1 18341890762239690974
18186145 218 14201387300917039175
18219364 16 15769478864538913552
19049666 15 16843622482455277678
200 152 17821446884797935234
20291156 8 18260826037698556546
20361792 2 18269271438414894247
20369508 70 18050278469369495535
20600515 1 17988368190570637227
20671657 53 17168131352192622342
22112679 90 18339656632201088329
23184049 29 18412258467098962696
232386 152 18341329014946113127
23366157 5 17689153835329116829
23419403 2 16529967226908720100
23557571 272 17917157095927224896
23559900 14 18059305270770001596
23598288 3 18189071831924370009
23598291 2 17896338947077342404
266924 1 18115042877851703196
3091708 16 8989727487143462833
3323516 105 15864066619781858915
34934 24 18125168379136934189
5902787 121 18126849523910199919
603831 33 18188223090499150380
633830 44 13470397920877389368
6992083 37 17897165715180882828
7364860 26 17480873351837449781
7615 1 18041007210987647724
77492 1 18186812382509874614
81228 2 18130241384338284969
90316 7 18341898506514242153

> <PUBCHEM_SHAPE_MULTIPOLES>
376.07
6.93
3.19
1.51
2.44
3.1
-0.2
-3.61
1.32
-4.77
0.34
1.35
0.04
-1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.358

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$