10850461
  -OEChem-03252320263D

 35 38  0     0  0  0  0  0  0999 V2000
   -1.6096   -2.7508   -1.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.5616    1.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    0.9574   -0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    1.1832    0.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -1.8439   -0.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    1.1805    0.9202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    2.4180   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    2.9549   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    2.9191   -1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    0.3725    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    0.3749    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -0.9298   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -0.9636    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.4195    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -1.8840   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.8063    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -0.6029    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -1.4732    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -2.8623   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.6589    1.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.6574    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    3.0341    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    3.9204   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    2.2721   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    2.2028   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    3.8586   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    2.1510    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -2.6681   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -0.9359    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -2.5138    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666   -3.0933   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -3.5329    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -3.0982    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367    1.3568    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872   -1.0392    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10850461

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.21
11 0.41
12 0.11
13 0.09
14 -0.14
15 0.54
16 0.62
17 -0.14
18 -0.15
19 0.14
2 -0.57
20 0.16
21 -0.15
22 0.1
23 0.1
24 0.1
25 0.1
26 0.1
27 0.37
28 0.37
29 0.15
3 -0.37
30 0.15
34 0.15
35 0.15
4 -0.54
5 -0.54
6 -0.62
7 0.07
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
1 5 donor
1 6 acceptor
6 4 10 12 14 16 17 rings
6 6 11 13 18 20 21 rings
7 3 5 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00A5909D00000002

> <PUBCHEM_MMFF94_ENERGY>
89.6418

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18410012165397207218
1100329 8 16251091719055697896
11132069 177 18341883147684811496
12251169 10 18272934925011410626
12403259 226 18122629340326450967
12403814 3 18409720772755285048
12553582 1 18188776170422494540
12633257 1 17911814474221862017
12644460 14 17754491093859730273
12716301 132 17828754045818248800
12730499 353 16746769604305997437
13140716 1 18269001894804636451
13965767 371 18052843380709360449
14178342 30 18197213874246915858
14223421 5 18337388228138840794
14790565 3 18048608306790993876
14840074 17 17535464057028692956
14955137 171 18047493375939981160
15422964 175 18187373142061961483
16945 1 18129940207855821154
17357779 13 18262785294879414189
17804303 29 18124892169689946838
1813 80 17821737147151152460
19784866 170 18336830887502326968
20691752 17 18334861627448405194
20739085 24 18194149389548292787
21304303 282 16159839534031205180
21421861 104 17468507118843258859
22149856 69 17556062106806133987
22182313 1 18267858381558432260
22907989 373 17970918756064407076
23184049 59 18412833486205599131
2334 1 18411984684419118247
23388829 49 18053095421852950943
23419403 2 17270906942999331365
23559900 14 18043533802845574870
238 59 17473230220825837501
2748010 2 18194395589837411940
34934 24 18334005108063973523
350125 39 18339647750725619848
394222 165 17544241428203529161
45790113 53 18196371412253741114
59554788 62 18337940290197081988
6049 1 18265614273909965124
6992083 37 18340206409553070807
7471813 234 16909449474953967503
81228 2 17968665891172931369
84936 31 15983143535844055119
90316 7 18114185181461966161

> <PUBCHEM_SHAPE_MULTIPOLES>
400.51
6.24
3.44
1.33
1.54
1.08
-0.19
-1.53
3.38
0.05
-1.95
-0.48
0.45
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.399

> <PUBCHEM_SHAPE_VOLUME>
212.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$