442340
  -OEChem-04252408203D

 39 43  0     1  0  0  0  0  0999 V2000
   -1.9052    2.2451   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    3.9763   -0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    0.5243    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -1.5621   -0.1612 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.5379   -1.3679    0.1794 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0840    0.0938    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -2.2334   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    1.1348    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    0.3821    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -0.6052    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    0.8156    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -2.0239   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.7348   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    1.7297   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    2.4706   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    2.7332   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -2.9235    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318   -0.5963    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -3.1048   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440    3.6581   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -1.6805    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -2.9313   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -1.6522    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -3.2952   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -1.9878   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -0.8051    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.6917    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225    0.9517   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    1.5187    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.2768   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516   -3.6591   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -3.2048    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059   -3.0182   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801   -4.0893   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    4.1483    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    4.0485   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -1.5604    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -3.7726   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    1.0141    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442340

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.27
11 0.14
12 -0.14
14 0.08
15 -0.15
16 0.08
17 0.27
18 0.08
19 -0.15
2 -0.36
20 0.56
21 -0.15
22 -0.15
3 -0.53
30 0.15
34 0.15
37 0.15
38 0.15
39 0.45
4 -0.81
5 0.41
6 -0.14
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
5 1 2 14 16 20 rings
6 12 13 18 19 21 22 rings
6 4 5 6 8 10 11 rings
6 5 6 7 9 12 13 rings
6 6 8 9 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0006BFE400000001

> <PUBCHEM_MMFF94_ENERGY>
71.1503

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17979608197598710530
10411042 1 18410574015312161694
10967382 1 17978510063457066270
1100329 8 18050845520546900168
11578080 2 17532066428141927628
116883 192 18411416185314962702
12553582 1 18337953514443779166
12788726 201 18261109656380776738
13132413 78 18197501937507721012
13140716 1 18051973911576940240
138480 1 15528549104551102340
13965767 371 17985013451444678547
14178342 30 17622433265751488544
14223421 5 18412539908137570882
14790565 3 17907592332408098464
15042514 8 18121214273678788026
15442244 35 18196093471950407315
16945 1 18411132563107759540
19591789 44 17762621694051282283
20028762 73 17984411946366490565
20739085 24 18123503611511636067
20905425 154 18413113861749803446
21197605 99 18196381312929150089
21267235 1 18195537110419412802
22182313 1 17622175567751203775
2255824 54 17688873454946541948
23184049 29 18410293584228041286
2334 1 17762617695600350988
23463225 33 18267304424628549934
23558518 356 18189057508345405994
23559900 14 17907570681645972003
238 59 16527756809110331021
25147074 1 17554903435803903887
2748010 2 18051702035656749206
3091708 16 9423477105843573416
335352 9 18411419496940638855
34934 24 18337383941455511282
350125 39 18123197809513047864
352729 6 17906732505782323356
4409770 3 18190448377173755757
474 4 17473259259252420043
54173680 148 18265612078970602346
6443956 14 18192146220806209855
6992083 37 18341346568782978619
7097593 13 18196380431706142443
7364860 26 17762337315761075575
7832392 63 18268432519411263467
84936 182 17047680115521029073
90316 7 18409438185397882090
9709674 26 18053658080191870310

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
5.57
4.9
0.71
0.96
2.87
-0.02
-3.81
-0.88
-0.76
0.65
0.1
-0.07
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.18

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$