69776400
  -OEChem-04192420593D

 39 39  0     1  0  0  0  0  0999 V2000
   -3.9351   -1.2419    0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.8829   -1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.0153    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    0.3737   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.1864   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    1.3450   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -1.1579   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    1.5472    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -0.9558    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    0.5751    0.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7932   -1.5048    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829   -0.2407   -1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    0.9804    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    1.9086   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962   -0.5747   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    0.0528    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    0.3318   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.4038   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    2.1967    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524   -2.0998    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.2910   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    1.6702    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    2.4879   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -1.8037    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -0.9868    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.5887    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -1.5665    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -2.3872    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -1.5848    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.0789   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    0.6833   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -0.3864   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    1.1456    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    1.9185   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769    0.7711    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    2.0511   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    2.7554    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    1.9507    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -1.9937    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 39  1  0  0  0  0
  2 15  2  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
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 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
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69776400

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
8
41
31
32
30
14
13
28
3
34
39
29
6
33
21
16
11
40
12
24
25
4
9
10
27
5
36
38
7
20
26
19
15
23
37
35
2
17
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.06
15 0.66
2 -0.57
39 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0428B41000000001

> <PUBCHEM_MMFF94_ENERGY>
38.2853

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337102363526329035
11132069 177 18340201895305280336
11769659 78 18341888576159366064
11806522 49 18340761658477130141
12032990 46 18411142432700038658
12932764 1 17846491539164574299
13296908 3 18060137613482577164
13705890 14 17675927603446643842
13760787 5 18114467785766798502
14144814 61 18408041801356660154
14252887 29 17989214758757995410
14289901 80 16343704339425078122
14325111 11 18410573963871981968
14993402 34 17894355488114182510
15196674 1 18410009914491257480
15536298 74 18343863329466565888
16945 1 18333737943654548888
18186145 218 18272377434114390168
190213 19 17748826319363267978
19026448 4 16630525103083788592
19026448 5 17022907834820619064
19050596 39 18335983056304433210
19422 9 18114187406149179626
1986462 14 18409169878991328269
200 152 18130496509922515901
20279233 1 17560796585276428581
20281475 54 18113904848666676107
20510252 161 18272936011538007449
20645476 183 17823438105062469494
20645477 70 17488742259835122942
21267235 1 18410582772902926426
21501925 9 18410848889118524832
22485316 2 18413103944380218280
23402539 116 18341603786005934212
23402655 69 18341048536370043252
23463225 33 18335420115225828362
23557571 272 18131075913252427132
23559900 14 18342172207942895408
2748010 2 18340476850674941201
3248919 1 17168152225701759600
3286 77 18334850628168671812
3312278 4 18340207388779539577
5104073 3 18410854330789322696
57096353 35 18334580152629463294
69090 78 18059851809184210950
7364860 26 18056478580704441040
8809292 202 18042129915523309363
9709674 26 18411423890908700458

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.04
1.7
0.98
0.36
0.31
0.31
-1.26
0.28
0.48
-0.16
-0.21
-0.17
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.012

> <PUBCHEM_SHAPE_VOLUME>
176.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$