71394429
  -OEChem-10111918493D

 32 34  0     0  0  0  0  0  0999 V2000
    5.2159    2.6884   -0.2287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2148   -2.6886    0.2332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.0002   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -0.0001   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.0002   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -0.0002   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -1.0943   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    1.0938    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768   -1.0942   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    1.0938    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   -1.2033    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    1.2037   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    1.2034   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1187   -1.2034    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    1.2036   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -1.2035    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    1.2038   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -1.2032    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   -0.0001    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    0.0004    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -1.9510   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    1.9504    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.9511   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    1.9506    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -2.1549    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    2.1553   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190    2.1615   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -2.1617    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    2.1401   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0573   -2.1393    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -0.0002    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2969    0.0006    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71394429

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 3 4 7 8 9 10 rings
6 5 11 12 15 16 19 rings
6 6 13 14 17 18 20 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>
1

> <PUBCHEM_CONFORMER_ID>
0441647D00000002

> <PUBCHEM_MMFF94_ENERGY>
68.4741

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18121217581494741226
10595046 47 18411701019161989365
10835480 77 18408598176058646717
10906281 52 17988381311980589049
10912923 1 18131357405487816753
11287383 113 18334576858220826329
12107183 9 17689152310135549585
12166972 35 18335144184704283052
12236239 1 18411699885084667523
12403259 415 17967525749080234429
12616971 3 18059565884589629542
12788726 201 17489598843765279736
13073987 5 18411703196815929737
13167372 99 18270685259954960953
13167823 11 18409445877732041491
13533116 47 18408323264007871938
13760787 5 18342448249163575679
13785724 45 17837496246029670238
13862211 1 18202276996754788439
14251732 16 18335985384477316297
14341114 176 18334581248094108169
14461889 52 18189896598836434282
14528608 73 18412266172512813492
14933364 13 18408889542186368661
15196674 1 18411699889569525895
15250474 111 18200015348085955783
15788980 27 18187088347375814857
17834072 33 18411418427266740047
17844677 252 18409173177341829061
1813 80 16732701653427199132
18222031 100 15719393931860306638
18335252 98 18261962962997301963
19427546 62 18189900997336443312
19489759 90 17675924292322251129
200 152 18273213084499923147
20281389 69 18260829272521158445
20645477 70 18410293580228609486
21267235 1 18341900654298752254
21279426 13 18338234843402028111
21344244 78 18270664387131028992
21792934 111 18272076167633123905
220451 1 18131355245309307047
23081809 10 18060416919954328029
23402539 116 18202277001086393279
23522609 53 17986699097813935449
23536379 177 18408040693555752113
23559900 14 18408882944995016594
23569914 2 17540479886934953117
239999 70 18412829054184900230
29717793 49 17917717877106414676
300161 21 18187077373713358961
3004659 81 18409450259173475410
34797466 226 17845665848782022244
34934 24 18270959163162440556
350125 39 18411699851416201052
3545911 37 18409731794226922308
4073 2 18041002898555594250
4214541 1 18410011010013963881
4340502 62 17603302682709612130
4463277 17 18412826902068297921
465052 167 18342178834761461350
474 4 18042127729712035388
5104073 3 18412265025555839203
5283173 99 18262514789233748973
542803 24 18334294279511373557
6025842 7 18410577297499820318
7495541 125 17917705824932219057
77779 3 18409167714079780686
90127 26 18041285391355053769
9971528 1 17821450161995152052

> <PUBCHEM_SHAPE_MULTIPOLES>
415.33
15.4
2.21
0.68
6.92
0
0
0
0.02
-3.55
0
-0.01
0
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.615

> <PUBCHEM_SHAPE_VOLUME>
220

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$