70559790
  -OEChem-04232412053D

 40 41  0     1  0  0  0  0  0999 V2000
    4.6862   -0.6755   -1.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -1.8539    0.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    1.1437    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -0.0198    0.6790 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5491   -0.2037   -0.5479 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6649    2.2198   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.6469    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   -0.1045    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852   -1.0009   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -0.8071   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    0.5184    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -0.8871   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.4386    1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -0.2643    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663   -0.3505    0.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6101    0.2635   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348   -1.8052    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    1.7416   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -0.4286    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.2588   -1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.8401   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731    2.8522    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    2.8632   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    2.4834    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.8875    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186    2.0058    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -1.3288   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.0688    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -1.4440   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966    0.9297    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -1.2089   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    0.2033    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330   -0.2788   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7023    0.1578   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -2.4253   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647   -2.2563    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6290   -1.8561    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    1.9024   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    2.1450   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    2.3158   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70559790

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
14
7
10
3
8
12
13
24
15
4
18
21
16
6
25
11
9
19
22
2
20
23
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.14
19 0.1
2 -0.57
20 0.1
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.15
31 0.5
4 -0.07
5 -0.1
6 0.09
7 0.09
8 -0.03
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 18 hydrophobe
1 2 acceptor
3 1 2 9 anion
3 3 6 7 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434A82E00000001

> <PUBCHEM_MMFF94_ENERGY>
44.8694

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17561086873974455923
10646746 165 18040991830677988757
11405975 8 18409166597878836051
11543360 7 18187929542480172619
12403259 415 18408887347642625185
12916748 109 17967530194919979057
12916754 54 18338804511053487395
13571099 22 18343302582609697888
13675066 3 18342170115687212835
13760787 5 17561367305221223155
14115302 16 17917711331001333350
14251752 14 18041279851496030006
14573314 32 18113335297554262351
15238133 3 16878213187048332836
15788980 27 17060622183407491879
16752209 62 17489021553079424443
17349148 13 17275108314299366495
17834072 8 18341611486455073717
18186145 218 18409169917730326219
18222031 100 17917430866186047158
19026448 4 18334011722456118515
192875 21 17489868215381588488
19862831 5 18408042900889393427
200 152 17346596348677013725
20281475 54 16702301295365236631
20645477 70 18131357422878961646
21267235 1 17845670212906482166
221357 26 18334007286024343149
2255824 54 18339651126527833386
22646028 1 16917350337750732735
23402539 116 16415479316204271217
23557571 272 18189046654815589945
23559900 14 17704069633887981994
268830 7 17489594493168929265
296302 2 7925913668963112387
312423 11 17773898500207274448
32948 21 18114741525507428748
3545911 37 18199471133058499016
474 4 18195247956494838472
4990 188 17967532371888324866
5104073 3 18131638902092702587
5281201 14 18335139825602257637
633830 44 16950281814830409079
7364860 26 17775007938137493560
76465 3 15626215801990048181

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
9.97
1.82
1.27
2.28
0.41
-0.08
-1.35
2.6
-0.48
0.24
0.25
0.22
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.841

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$