70806311
  -OEChem-04232422133D

 38 38  0     1  0  0  0  0  0999 V2000
   -3.9544   -0.0463   -1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    1.9338    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    0.4196   -0.2985 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1222    2.1728    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    2.9372   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    2.2684   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -0.0353    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -0.5381    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -1.6847   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    0.1684   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -0.6535    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -0.2462   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -1.0679    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -2.5253    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -2.2384   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -0.8644    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    0.3457   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    1.9569    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3359    3.2256    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    1.5886    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    3.9713   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    2.8449   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    2.7825   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    2.0777   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    3.3253   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.6841    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532   -0.2892    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.6450   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -0.8110    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.5449    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -3.5232    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -2.0913    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.6313   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -2.2635   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.6616   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -3.2603   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.1909    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750   -0.3935   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70806311

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
17
15
13
16
14
6
4
7
3
2
5
11
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.14
15 0.14
16 -0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
37 0.15
38 0.45
7 -0.14
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
04386B2700000001

> <PUBCHEM_MMFF94_ENERGY>
44.9079

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122913293783887628
107287 299 18191877931289530785
116883 192 18125156039532395013
12138202 78 18408318891272137668
12326174 3 18127994055348002668
12363563 72 18266744580137327134
12553582 1 18194982754748363274
12759256 9 18343026600959618222
13134695 92 18341317933972531596
13681431 1 18341060644146315468
14181834 199 18201150035647865966
14648413 74 18114743866486514725
14817 1 15809823059765430672
15219456 202 18114463482325690425
15309172 13 17905897233248573376
15490181 7 17619628420521968008
15852999 172 18046611576161838859
16945 1 18267871755427501281
18186145 218 18040981926926236573
19049666 15 18186522115972589849
20361792 2 18198916828658304614
20645477 70 18412259571343394951
20671657 53 18337394842124972907
20711985 344 17762630494703308226
21041028 32 18269288884572278233
21296965 67 18267297638733131586
21524375 3 17692261046198149170
21947302 44 18188760755927391249
22112679 90 17273724020686158656
22802520 49 18260552216638287085
23114952 82 18113339725528570164
23419403 2 17836886124323271296
23526113 38 18186794764501330771
23557571 272 17910111314126990982
23559900 14 17822290133698637242
23598291 2 17917440825829876847
2748010 2 17894914087471655979
3060560 45 18123748918225966124
576247 118 18050881881682103270
5845 1 12688699093432099276
6049 1 17894923957396082155
7364860 26 18342744065004354322
7615 1 17560807640991636547
77492 1 17346329223154436027
81228 2 17835813988705815458
88987 49 16226321625090163075

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.16
3.11
1.45
2.94
1.29
-0.14
-2.75
0.73
-3.46
0.17
0.49
-0.22
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.322

> <PUBCHEM_SHAPE_VOLUME>
191.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$