530421
  -OEChem-12171808073D

 39 41  0     1  0  0  0  0  0999 V2000
    1.0800    0.5156    0.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9700    0.5217   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.5535    0.5978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4129    0.1679    0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7171   -1.9544    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    1.2548   -0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6880   -1.2305    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    1.5762   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    0.1381   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -2.1565   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    0.1642    2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    0.9064   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -1.5507   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.4743   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.6750    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    1.2712    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -0.5240    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458   -2.5916    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -2.3245   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    1.3212   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    2.5035   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    1.8147    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    1.2529   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.4409   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268    1.0388   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -0.4355   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -3.1332   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    0.0115    2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -0.6328    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.1035    2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    1.6501   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    0.9527    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -2.5165   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -1.6446    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.4778   -2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707   -0.6979   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    3.3927   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    2.7553    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    2.9941    0.5727 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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  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>
530421

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
10 -0.29
13 0.14
16 0.1
17 0.1
2 -0.19
27 0.15
3 -0.19
4 0.23
5 0.23
7 -0.28
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
6 4 6 7 12 13 14 rings
7 1 2 3 4 5 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
000817F500000003

> <PUBCHEM_MMFF94_ENERGY>
41.1319

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.236

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16554284859407879225
10863032 1 18335410309456802110
12202030 40 15482658074820204013
12423570 1 14306700276945545090
12491281 212 18259987058850090604
13024252 1 16155111827146410378
13299463 15 18272653475667087087
13380535 220 17691397521390443279
13464513 79 17767685327872241031
14181834 199 18188208685395383678
144361 1 18041836212315328810
14614273 12 18260824942576549525
15775835 57 18412269419207252845
16945 1 18192423082866932955
17775402 16 18267297806157598533
18981168 100 16734987529622193310
20082192 1 17630622123549908608
20511035 2 17756733852387390600
21501502 16 18340199691902440459
22344851 262 17834669392500443162
22802520 49 18128559139805348206
2334 1 18338508750525232035
23402539 116 18199462345645108428
23419403 2 16895321527730531522
23552423 10 18264197033154411923
23559900 14 18198907097317589416
2748010 2 17040343091408229939
3286 77 13768196242354596461
353137 74 18339645641163597420
44249140 249 12246522619472821882
5084963 1 18130786716103645434
528886 8 18337943593127217811

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.72
2.32
1.39
0.25
0.18
0.2
0.59
-1.12
-0.1
0.07
-0.12
0.11
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.799

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$