126831929
  -OEChem-06192423273D

 34 36  0     0  0  0  0  0  0999 V2000
    0.5604    0.4361    2.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    1.0098   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    0.2472    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    0.5248    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   -0.6518    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    1.4503    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    0.8260    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -0.1899    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    0.0913   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    2.1441   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    0.1358   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -1.5218    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    2.4643   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    1.4678   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -1.3010   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.8801   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -2.5183    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -2.1981   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -1.5364   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -1.5100    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -0.9848   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    2.0096   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    2.1062    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    1.3197    2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704    2.9438    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -1.8324    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    3.4914   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    1.7412   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -0.6526   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -2.1208   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -3.5425    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -2.9738   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -2.5564   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2768   -0.7537   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126831929

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
9
21
5
7
12
14
20
8
17
2
6
11
13
4
10
16
15
19
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.66
10 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.3
2 -0.57
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.51
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.37
5 0.22
6 0.22
7 -0.11
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
078F4D3900000001

> <PUBCHEM_MMFF94_ENERGY>
57.6073

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410856529739159630
10693767 8 17984401204612001631
107951 10 18262521364886571831
11315181 36 17845936226480689282
11458722 379 18335420149301067851
11543360 7 18334581273901010708
12186901 62 18333726901778966653
12553582 1 18189884491608800779
12596602 18 13686002194886152782
12892183 10 10735873976256827780
12954195 1 18269833134580827941
13941206 138 17894913966933640427
14251740 79 18339649931973329810
14251751 93 18409725132305638294
14251764 30 17970645188661052091
14790565 3 17979641126279719505
15196674 1 18411700989202603054
15209294 21 10807940361891993148
16752209 62 18189593030827429585
16945 1 18263340604365453881
17870717 6 18270130010898747294
18186145 218 16008755731731846812
19141452 34 18129947905244811367
193927 3 17489040271011104870
19862831 5 17530959215458440818
200 152 17560799897144502502
20281475 54 18272096019203762328
20645477 70 17918278632553165406
20871999 31 18335696157105917413
21267235 1 18336271223426000011
21634736 98 18042403693433094612
21637258 2 16056299727266787247
22094290 60 18407759252748921077
221490 88 18339928216147678088
22393880 68 18336546015465259798
23175994 123 17418094303896670689
23379529 103 18268157624398953134
23402539 116 18334851710352711492
23403322 49 18343022189875308982
23557571 272 18413113861306873652
23559900 14 18341606006620350160
25122255 55 17773607035796438878
2748010 2 17903053871163312073
2871803 45 18336540603089100383
3004659 81 18335139774521650894
3286 77 17059772355503661563
4214541 1 18409731725328032676
4921388 177 17458355164184102955
5104073 3 18342738507685926256
559249 180 18191019007088300034
58051976 100 18336546023648759238
6049 1 18201427125415897737
633830 44 16732995193447214924
67856867 119 18261108617468370876
7364860 26 17545597220709016585
8809292 202 18410856564156400419
9709674 26 18410293652921007806

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
9.48
2.56
0.99
11.56
0.19
-0.41
3.92
3.39
-2.21
0.26
0.14
-0.1
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.078

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
