577062
  -OEChem-04082405113D

 39 40  0     1  0  0  0  0  0999 V2000
    0.1677    0.3504   -0.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6446    1.6377   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.9369    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1928    1.4460   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -1.9374    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    0.6419   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -1.5871   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -1.2863    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    2.8210   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105    2.1102    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875    0.3395    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -0.0529   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -1.0031    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4353   -2.8887   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.3456   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1356    0.1427   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -0.6509    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    1.2981   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    2.3875    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -2.3438   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -2.7868    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    1.4871   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -2.0163    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -1.0295    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    2.5248   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    3.6729   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    3.1968   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    2.3792    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    3.0020    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748    1.3523    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    0.5330    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    0.3418    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   -1.4889   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364   -2.7903   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -3.2055   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -3.6920   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -0.4451   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    0.5185    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    1.2643   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
577062

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
11 0.14
12 -0.28
13 -0.29
14 0.14
15 0.14
22 0.15
3 0.14
33 0.15
6 -0.29
7 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0008CE2600000003

> <PUBCHEM_MMFF94_ENERGY>
39.4251

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18409167701194878806
11132069 177 18413385458312269672
12382932 28 18412547591406867051
12423570 1 9723755874546335511
13027679 85 18270962457096752513
13132413 78 18337959011732970868
13140716 1 18193846065629822809
13172582 1 18341346560098143595
13380535 220 18194685006113596813
13380535 76 17614272265544187341
14251711 518 18408038515680694611
14614273 12 18335699382346742788
15076042 46 18125157134854212490
15375462 189 18335426806426186251
15490181 8 17619344303802786113
15775835 57 18338524044824457184
15852999 172 17326026478817624385
16945 1 18408318869681100716
19868273 325 18339921614329393478
20510252 161 18201160940417116240
20871998 184 18410578340417094493
21160774 45 18409159991797278045
23236772 104 18113338600452678282
2334 1 17905611351619183508
23388829 49 18262237827987584964
23402539 116 18201430411350676767
23419403 2 17552601014502776813
23552423 10 17760648466201622039
23557571 272 18130238163339478046
23559900 14 18273216396642524620
241688 4 18194115454879714265
2748010 2 17904484008656038172
2897 32 18048040954131298237
34934 24 18261106374603509041
353137 74 18334292037527882658
427121 178 16266908808428977801
53812654 25 18340208582658939967
7364860 26 17553481783509178555
81228 2 18410864282297079474

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.42
3.02
1
3.13
0.02
0.06
-0.49
0.34
-1.34
-0.55
-0.09
0.27
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.911

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$