58844057
  -OEChem-04192419193D

 43 44  0     0  0  0  0  0  0999 V2000
   -2.7321    0.7009    0.0363 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    2.0471   -0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.2835   -0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.0878    1.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.0280    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    0.1223    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -1.2464    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    2.4981    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    0.5743    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.2457    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -0.8175   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921   -1.7147    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -1.2711   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    3.1959    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    3.2019   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    1.4716   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -3.1240   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -3.1340    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -0.3655   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    1.0032   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -2.7287   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    2.7930    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -1.8877    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -2.7870   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    3.2024    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    2.7391    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    4.2499    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.6053   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    4.0751   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    2.5592   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    2.5445   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -3.8029   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -2.5055   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -3.7398   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -2.5242    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -3.8079    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.7585    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -0.7088   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    1.7063   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -3.2196    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -3.2164   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -2.8953   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.8999   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 43  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58844057

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 0.14
12 -0.15
13 -0.14
16 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.14
24 0.15
3 -0.65
31 0.15
38 0.15
39 0.15
4 -0.65
43 0.5
5 -0.14
6 -0.01
7 -0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 10 17 18 hydrophobe
3 8 14 15 hydrophobe
4 1 2 3 4 anion
6 5 6 7 9 11 12 rings
6 9 11 13 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0381E39900000001

> <PUBCHEM_MMFF94_ENERGY>
96.1625

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411984701936773006
10967382 1 18410573972519860806
11132069 177 18341041939706270112
11578080 2 16986017179979343971
11680986 33 18123463041013115873
12553582 1 18410858733315279978
13027679 85 18412545448276526709
13132413 78 18338241595101394316
13140716 1 18410857663905684770
13583140 156 16732978708819576352
14178342 30 18268142235583223240
14223421 5 18048597319778587523
14790565 3 18195542388945074496
15042514 8 18409451345410285618
15309172 13 18195252113584733281
15442244 35 18267302032827748714
16752209 62 17975121055261779826
16945 1 18339082571293807760
19591789 44 17762062038665246866
20510252 161 18125716795079158008
20739085 24 17976855028196805097
20905425 154 17621608631994006084
21267235 1 18410864269359780718
21501502 16 18410572928996029006
23184049 59 18339375054150522025
2334 1 18338800142766103938
23388829 49 17981043334068786390
23402539 116 18269543949520382766
23419403 2 16325327231148956027
23493267 7 17387136355916174441
23557571 272 18341622525032818350
23559900 14 18342170039227030048
238 59 16249646917959568527
2748010 2 18340488971177820774
335352 9 18122342367996972822
34934 24 18409722980685076986
350125 39 17905336478192186985
352729 6 18267586801675110254
5104073 3 18410853309267419290
589210 1 18123189266859889417
6992083 37 18412273838923753361
7364860 26 17837491121742470864
7471813 234 17698145593548954599
7832392 63 18412265064305677914
81228 2 18338238163501418650
8809292 202 18336550430348800562
9709674 26 18341332206555259062

> <PUBCHEM_SHAPE_MULTIPOLES>
418.41
5.59
4.28
1.03
2
0.16
0.08
-1.88
-0.09
-0.96
-0.04
-0.61
0.19
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.15

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$