10146
  -OEChem-09272321003D

 43 46  0     1  0  0  0  0  0999 V2000
   -1.9195   -2.1419   -0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -0.3500   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    2.9313   -0.2565 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4487    1.5208    0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0103    1.0087    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.5751   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    1.9214   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    3.7755    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -0.3878    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    3.4009   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -0.8650   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -1.3285    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -0.8240   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.4497   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    3.4631    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    0.0838   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -1.7358   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.6734    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -3.0649    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -3.5315    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -2.6794   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288   -0.5480    1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    1.4547    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.8494   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    0.6457   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    4.8336    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    3.6795    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    3.7249   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    3.9358    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    2.1523   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.9637   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    3.3706    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012    4.5228   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.3789   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -3.0948    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -3.7331    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -4.5636    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -2.2643   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -3.7619   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -2.4824   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -1.3021    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338   -0.9026    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    0.3938    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10146

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.14
11 -0.14
13 0.08
14 -0.15
15 0.27
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
3 -0.81
30 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.41
5 -0.14
6 0.14
7 -0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
6 11 12 17 18 19 20 rings
6 3 4 5 7 8 10 rings
6 4 5 6 9 11 12 rings
6 5 7 9 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
000027A200000001

> <PUBCHEM_MMFF94_ENERGY>
90.9145

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 16830922419440583024
10411042 1 18266178323159301603
10616163 171 17618223901618034934
10906281 52 17620763777963198917
10967382 1 18410575123423403044
1100329 8 18338800129918079898
11578080 2 17557955421650726697
12173636 292 16897355418473772964
12553582 1 18339638949620764438
12788726 201 18118974581198796218
13140716 1 18266741466079601312
13583140 156 16087526028524599321
138480 1 18410012113303646312
14081887 123 17980455899002735194
14178342 30 17983844859789584545
14787075 74 17969239879165871426
14790565 3 17904216058664179173
15042514 8 17616537254890981491
16945 1 18410286995457844461
19591789 44 17760937637385057298
19930381 70 18337110167439486995
20028762 73 17190672693487856463
20510252 161 17045973128129749656
20642791 35 18341624723802976532
20739085 24 18194148286048127129
20775438 99 17547796050711978167
20905425 154 18269559343052560156
21041028 32 18264777553840036395
21267235 1 18193285082967400562
23184049 29 18122345675063709694
2334 1 18050566540761305716
23402539 116 17476621093374722053
23558518 356 17333936846831190973
23559900 14 18265885874567192144
238 59 16898153062187951951
2748010 2 18047759478990979228
3091708 16 9286374598655908616
34934 24 18412537708713713502
352729 6 16897642987666048700
5104073 3 17906165149525487786
54173680 148 17760931740500441930
58807428 26 18124027103110145520
6438718 38 17195146129411636029
7364860 26 18411136973939082104
90525 40 17474667248158138558

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
5.62
5.27
0.82
0.82
4.23
-0.08
-4.38
0.83
-0.64
-0.09
-0.15
-0.44
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.593

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$