71108368
  -OEChem-04262415043D

 38 38  0     0  0  0  0  0  0999 V2000
    3.1514    1.4362   -1.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    1.3403    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    0.1321    0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.8144    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    2.5018    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    1.8194    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    1.0059   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -2.0193   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -0.3820    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.9959   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -2.5506   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.3326   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -0.6906    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.7388   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -0.2846    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.4304    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -0.4537    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.4984    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    3.4113   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    2.7412    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    2.3030   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    2.6960    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    2.0916    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661    1.0317    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    1.8643   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.1744   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    0.7486   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -3.9564   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -3.1642   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -2.6727   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -2.8588   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -1.8222   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -3.4217    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    0.5575   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -1.2470    2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -0.5249    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.7441    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.5640   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  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 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71108368

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.14
11 0.14
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
3 0.14
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
4 -0.17
8 -0.28
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 8 10 11 hydrophobe
4 2 5 6 7 hydrophobe
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
13

> <PUBCHEM_CONFORMER_ID>
043D071000000001

> <PUBCHEM_MMFF94_ENERGY>
52.0863

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18054224319747498139
12423570 1 13675518514544743371
13296909 8 18194373771577433456
13380537 58 18200866366090741962
13538477 17 18335131007939232496
13583140 156 17344598618334446642
13764800 53 18341900683936008913
13898156 1 18189036729019418842
14181834 199 17767388102717536759
14251711 518 18189060961182789140
14617773 55 18115295821323417958
14648413 74 17401212170952651969
14817 1 16449876575243428882
15279308 10 18186800322447520100
15490181 8 18195242226675746587
15534591 1 17897185687079275156
15775835 57 18113910359257864596
15852999 172 17988917834567896774
15906896 17 18334299807298282019
16752209 62 18341040930136150727
16945 1 18413666907081359112
17357990 137 18262521386150125544
19868273 325 18267304428917943689
20510252 161 18200310055834955147
20711985 344 18198345263053267359
21296965 12 18187362074168343525
21524375 3 18335703780488180113
22112679 90 18260820549020138824
22802520 49 17846229842644130686
228727 97 17898855917950388182
23402539 116 18129359635968173687
23419403 2 16767561816042135763
23526113 38 17203612562566815594
23557571 272 17986676076714894736
23559900 14 18060137618864137074
23598291 2 18113616798707088414
23598294 1 18338240482456827835
2748010 2 18270977760102209703
305870 269 17981597174327864721
458136 41 18055938514663235939
6442390 28 18059031505396938595
6992083 37 18043790023393499114
7364860 26 17552071801807161025
7615 1 17969209191961638240
77492 1 18041273365641628266
81228 2 18127406976252929963
88987 49 18343017835068231360
90525 40 18408603664720609902

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.27
2.88
1.37
1.22
1.74
0.09
-2.75
-0.14
-2.23
0.66
0.73
-0.23
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.489

> <PUBCHEM_SHAPE_VOLUME>
191

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$