10488751
  -OEChem-10101914553D

 39 39  0     0  0  0  0  0  0999 V2000
    0.1307   -0.3054   -2.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.9400   -0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.3918   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.1199    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200   -0.1459    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.3449   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    0.2640    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.7310    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    0.7477   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.2579    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -0.7591   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    1.1454    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.0583   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075    1.6209   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -1.9527    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    1.4768   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    2.0222    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -0.9331    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    0.6672    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    2.2680   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    1.6513   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    0.0073    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -1.6589    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996   -0.9996    2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    1.5022   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.0841   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    1.1151    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473   -0.2141    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    0.5950    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758    2.0223    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -1.7220    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -0.9131   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    2.3113   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    2.1617   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    0.7865   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033   -2.1095    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -2.9320    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -1.5168    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -1.0397   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 39  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  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
 10 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10488751

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
3 0.06
39 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00A00BAF00000001

> <PUBCHEM_MMFF94_ENERGY>
38.8595

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.633

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18408599249636544272
12138202 97 18341609296417300469
12251169 10 18259982647860655409
12382932 28 18341052934658965793
12423570 1 10890215666000028768
12491281 212 17968385635950615112
12932764 1 17967541172302687957
13380535 76 18342173319970166359
13538477 17 18335697239100137344
13764800 53 17846227648126917249
14787075 74 16817437990780519610
15219456 202 18059869332661250095
15501101 241 16370727019774286648
15775835 57 18113625585688072993
15852999 172 18200589186249950415
16945 1 18341337682226903272
18186145 218 15338848585558316056
19422 9 18187645838373179034
20511035 2 17845092857300323943
21501502 16 18113898286062207793
23402539 116 18338502072510625941
23419403 2 16618679823868310370
23493267 7 18342751692766103888
23559900 14 18269280054109006926
2748010 2 18129964294428303143
276578 36 17846498084831857472
5084963 1 17631745987531288282
633830 44 15841285816848673720
77492 1 17968097563835500800
81228 2 16340301509745686206

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.72
1.76
1.4
0.89
0.36
-0.36
-0.98
1.33
1.32
-0.12
-0.44
0.18
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.234

> <PUBCHEM_SHAPE_VOLUME>
175.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$