101596917
  -OEChem-12282219353D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.0593    0.2550   -0.8068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9171   -0.9433   -0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2417    0.3990    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    0.3115   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -1.0561   -0.0699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3473   -2.1300    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -1.9386    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    1.1167   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    0.6115    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -0.9281    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    1.4735   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.7427   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    0.2063    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    1.5320    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979    2.8332   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.6519   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.2786   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -2.9601   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -2.4521    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -1.5111    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   -2.9288    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    2.1970   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101    0.9404   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    0.7760    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872    1.6688    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    0.3374    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    0.0319    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -1.8699    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.7428    1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -2.7192   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -1.1408   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -1.9118   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    0.0217   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    0.2594    0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    2.2753   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    1.8795    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    3.4138    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    2.7955   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    3.3773   -1.1270 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  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  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 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 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>
101596917

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.06
11 -0.28
14 0.14
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
4 -0.18
5 0.14
6 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
060E3EF500000001

> <PUBCHEM_MMFF94_ENERGY>
35.0394

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.231

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337103471443086556
11132069 177 18341604906929166472
12382932 28 18410290315604805456
12423570 1 17700107938399827550
12491281 212 17489318450993375914
12524768 44 18270405988000775118
12696612 119 18335991981177863264
13140716 1 18408876361110903786
13172582 1 18408600357674595056
13380535 76 18412538838448205567
15076042 46 17833834154568699660
15775835 57 18259703401977090034
161256 15 18053670174566399356
16945 1 18059863817880855560
17990270 104 18339924921649487734
193761 8 17975694205593691621
20511035 2 18196366138023072844
20588541 1 18412545375488455430
21501502 16 18191305077115112222
22344851 262 17988634194785166319
2334 1 18265893738546458742
23402539 116 18270099228556926183
23419403 2 12343177804747859478
23559900 14 18411987992741461132
2748010 2 18410579499968827518
5084963 1 18194958771455121592
528886 8 18411127035363562848
53812653 166 18408318865364969409
568465 68 17677637317957300025
63268167 104 18341049635876220905

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.18
2.53
1.1
0.5
0.41
-0.1
1.02
-0.38
-0.35
0.17
0.19
-0.2
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.054

> <PUBCHEM_SHAPE_VOLUME>
175.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$