377412
  -OEChem-05062412253D

 40 42  0     0  0  0  0  0  0999 V2000
   -2.9151   -2.4836    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    2.3089   -0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    0.5064    1.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -2.3956    0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341    0.1731   -0.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -1.2312    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.0161   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -0.1858    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.0656   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -1.3852    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    1.2096   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -0.3092    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    2.1965   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -2.9011   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4676    0.8187    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9053    2.0698   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    0.4237    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -4.1911   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293    0.5787    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.2707    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    1.0252   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384    0.4160    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8887    1.1703   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.8656   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -3.1144    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.2737    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    3.1832   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.0076   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -3.0895   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -2.1877   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424    0.7209    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    2.9474   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -4.0328    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -4.9660   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -4.5648   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.0858    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    1.3067   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    0.1779    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    1.5283   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    0.9802   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
377412

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
7
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.47
11 0.47
12 -0.15
13 -0.15
14 0.37
15 -0.15
16 -0.15
17 0.54
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.4
26 0.15
27 0.15
28 0.37
3 -0.57
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.87
40 0.15
5 -0.54
6 0.11
7 0.12
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 19 20 21 22 23 24 rings
6 6 7 8 9 10 11 rings
6 8 9 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0005C24400000002

> <PUBCHEM_MMFF94_ENERGY>
94.3356

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18131340900429982849
10411042 1 17760652860254697179
10906281 52 18188505600890344925
11273773 42 17242191247784924828
11963148 33 18336540633993525115
12107183 9 17464801390599567720
12236239 1 17676205792668098820
12390115 104 18199760158994573761
12596602 18 16950285130672100257
12616971 3 17095516310349687416
12788726 201 17610355100878422578
12895836 83 18337960111983258772
13140716 1 18194690500057114161
13540713 4 18118413843764695143
14341114 328 17603583032315330704
14790565 3 18337678619294136812
15042514 8 18193278731000809731
1601671 61 18408603660483703864
16752209 62 18268417096305211210
17980427 23 17894918451126722477
19784866 170 18409732846235271501
20028762 73 18057603377174032167
20554085 129 18058427864274430856
21033648 29 18059281175755973744
22182313 1 18269016261644730575
23175994 123 17275110569321019896
23366157 5 17972321719927154979
23402539 116 18341325673456080948
23559900 14 17981321192725705999
23598288 3 17899429859047178734
2748010 2 18191308166098561263
3004659 81 18337111173358795370
3298306 158 18273497866733846942
3411729 13 18263643974452703291
4093350 32 17202493199842829957
5104073 3 18192440667444101977
5265222 85 18268999868445002158
5385378 56 18270690757454902219
59755656 215 18340772529414130342
9981440 41 18408326583769964587

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
12
3.18
1.04
5.23
4.09
-0.14
-7.26
-0.37
-0.91
0.83
1.21
-0.12
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.062

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$