46218600
  -OEChem-04262415333D

 36 35  0     1  0  0  0  0  0999 V2000
    3.9965    2.1069    0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0232   -2.0967   -0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    2.2522   -1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -2.2496    1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147   -1.6300   -0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3259    1.6002    0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -0.3677    1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946    0.3613   -1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510   -0.2012   -0.6057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    0.2126    0.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    0.1642    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -0.1374   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    0.0846   -0.0095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0526   -0.0791    0.0061 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1362   -0.7598   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    0.7525    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.5771   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -1.5743    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964   -0.8729    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4025    0.8569   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    1.2317    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680   -0.3999    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -1.2028   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    0.4358   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.1545    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.1622   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.1962   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    1.2062    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -0.3282   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769   -1.7853   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    1.7809    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3937    0.3148    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    3.0718    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   -3.0591   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461   -1.7204   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594    1.6875    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  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
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46218600

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.9
11 0.27
12 0.27
13 0.33
14 0.33
15 0.06
16 0.06
17 0.66
18 0.66
19 0.66
2 -0.65
20 0.66
27 0.36
28 0.36
3 -0.57
33 0.5
34 0.5
35 0.5
36 0.5
4 -0.57
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
3 1 3 17 anion
3 2 4 18 anion
3 5 7 19 anion
3 6 8 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
02C13D6800000001

> <PUBCHEM_MMFF94_ENERGY>
16.6772

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.438

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18336264626487939797
10366900 7 11239992360678342254
11089746 13 18412822473814519493
11315181 36 17846501430442732163
11405975 8 18408044034697423592
12616971 3 18261396671532787997
12730499 353 8574708018909811172
13167823 11 18337953492948097026
14251718 22 8718824288678829730
14251732 16 8718818791115390143
14251758 9 17967531268176421893
15183329 4 18259981552781157919
15788980 27 18412266159321800386
18186145 218 17386001818755759048
19489759 90 17775284928878034385
20645477 56 17894628133049654223
21709351 56 18408882953595747782
2297311 6 11386371417911196907
23402539 116 18412541015901620655
23559900 14 18410291436765414536
26918003 58 18272652337748771050
3004659 81 18410573985547103184
4073 2 18188213212343531498
4214541 1 18410013247475484871
4325135 7 9007052465923369659
5104073 3 18337956795566594584
542803 24 15285359522056574222
559249 180 18410572877562111407
59755656 215 18262519182879583470
59755656 520 17385445423603316883
633830 44 17458626773673233672
67856867 119 18341611585561587856
9971528 1 18114461249275448012

> <PUBCHEM_SHAPE_MULTIPOLES>
354.67
16.52
2.03
0.98
0.1
0
0
0.06
0.05
-0.05
0
-0.01
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.311

> <PUBCHEM_SHAPE_VOLUME>
210.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$