70560832
  -OEChem-05042407083D

 40 41  0     1  0  0  0  0  0999 V2000
   -3.1353   -2.6649   -0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.4370   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    1.0006   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    0.6430    0.9637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9485   -0.3786    0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0370    1.9469    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    1.1397   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    0.4626    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -1.5276   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    1.4898    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -0.7334    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    0.1253    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    1.3212   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.9021    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -0.0611   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    1.1645   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882   -1.2615   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565   -0.3274    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    1.0474    1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -0.6109    1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193    1.7904    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898    2.9836    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    1.8237   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542    2.2028   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    0.7010   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    0.7133   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    2.4351   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -1.5341    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    2.1525   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.8405    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7947   -3.4251   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    2.0566   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    1.3962   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.9793   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -1.1177   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -2.2024   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -1.3953   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268   -1.2493    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    0.4942    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -0.4287    0.9724 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 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 32  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>
70560832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
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>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
3 3 6 7 hydrophobe
4 15 16 17 18 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>
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>
0434AC4000000001

> <PUBCHEM_MMFF94_ENERGY>
65.4539

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18186792569915545802
11132069 177 18411979139990645224
11401426 45 18334852801701821992
11543360 7 18339650039658468936
121448 382 16805878631764397147
12173636 292 18270396071317102741
12403814 3 17676205737070900917
12500047 106 18201431454695121161
12670546 177 18335427914981383876
13296908 3 18343022203018374754
13583140 156 17275095150657068960
13705890 14 18131073740615874394
13760787 5 17312821572212420296
14115302 16 18341617009910019401
14251751 93 18410291415206402607
14289901 80 16056872525269020466
15375358 24 17632291246656887732
15775835 57 18259987041833615173
15788980 27 17967248676961804160
16752209 62 18200578289981665871
16945 1 18339071588709257625
18186145 218 18040436577437655148
19422 9 18335703879230164766
19433438 15 18040435477836272108
19862831 5 18271243824577707928
200 152 17417809509495542472
20279233 1 17203322304329276010
20281475 54 18343026579758789544
20645476 183 18410852123524349603
20645477 56 18412544288746139809
20645477 70 16271927056849723668
20871999 31 18411981390274004879
22169311 21 17989203737850899378
23402539 116 18334852819234884880
23402655 69 18335989696809429172
23557571 272 18271817838414103238
23559900 14 18202565047711128840
25 1 17894912867241988713
268830 7 17240480321407642924
2838139 119 17242152575619972573
296302 2 17275098427611750544
34934 24 18335415716942005648
4175511 318 18261951856296153565
5104073 3 18407759253007618744
58051976 100 18409731780998999191
633830 44 17530691991705451402
74978 22 18342171180881651033
81228 2 14493037291280461520
90525 40 18342739611403038215
9709674 26 18060423482279494686

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
8.38
1.98
1.17
5.14
0.61
0.14
-0.59
0.83
-1.7
0.35
0.23
0.04
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.144

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$