4781
  -OEChem-05082412143D

 43 45  0     0  0  0  0  0  0999 V2000
    2.0818    0.8807    2.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -3.0951    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860    0.3512    0.7852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558   -0.8608    0.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.3669    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -1.5889    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    0.1041    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410   -1.9201    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113   -0.8724   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -1.0704   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    1.6419    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -1.0710    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -0.3314   -2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    2.7923    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -2.2241   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627    1.7594   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -0.1248    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    4.0530    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -2.4299   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    3.0203   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -0.3308    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    4.1670   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -1.4833   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -1.8441    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831   -2.6622    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -1.2204    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3499   -1.2460   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.2036   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -2.1384   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -0.7088   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.7450   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -0.6897   -3.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018   -0.4882   -3.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507    2.7654    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -2.9677   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    0.9058   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    0.7469    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    4.9467    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -3.3220   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    3.1097   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.3972    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552    5.1487   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089   -1.6443   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4781

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
17
18
2
5
16
7
8
3
14
10
4
9
13
15
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
11 0.12
12 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.18
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.18
40 0.15
41 0.15
42 0.15
43 0.15
5 0.12
7 0.57
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 5 anion
5 3 4 5 7 8 rings
6 11 14 16 18 20 22 rings
6 12 15 17 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000012AD00000001

> <PUBCHEM_MMFF94_ENERGY>
78.2418

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17201337802391171616
104564 63 18263924341411838103
10764073 3 13897455744096634170
10871710 139 18116739347057634380
12035759 4 18114472162491707708
12054548 360 18410852140123729741
12553582 1 18408597059472287483
12788726 201 18263089837924985030
13140716 1 18194372564396360809
13149001 5 17900835043207325562
14347332 77 18267594498837176158
14363568 33 18189911975009627505
14790565 3 17836088870977357177
14910302 57 17772489906022800270
14955137 171 18194712399700016531
15210252 30 18113619023062467228
15475509 8 18129964294665595431
16945 1 18052516803837800083
17357779 13 18196061448885290669
17980427 26 15408333429898477840
1813 80 18340767130181322479
20600515 1 18197199537524542050
20691752 17 18334851757544844714
21285901 2 17987812795090682943
21330990 113 17559693753581092550
22182313 1 18056732404992144296
22907989 373 18192711137738959261
23557571 272 18340478990042856330
23558518 356 17756145583554754635
23559900 14 18057883744017265111
23566358 27 17906183102573167091
2748010 2 18124842786050261944
352729 6 17331105101814950347
4409770 3 17977362963866204091
532947 4 18050010183794161276
57262259 84 18129112129998427340
59444896 2 17618840942390023921
6287921 2 17839454828108877135
7164475 11 18264488382698967990
7364860 26 18051968418482417633
81228 2 18044080264456652201

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
6.73
4.66
1.68
1.86
5.6
-0.29
-5.85
-3.83
-1.87
-0.66
1.98
0.21
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.582

> <PUBCHEM_SHAPE_VOLUME>
248.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$