5546
  -OEChem-05241315123D

 30 32  0     0  0  0  0  0  0999 V2000
    0.0042    0.7200    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -1.8805   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -1.1027   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    1.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -2.6905   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    2.7967    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -0.3172    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460   -0.3251    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149    0.4480   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.0233    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.8589   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -1.6103   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    1.4525   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.1923   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.1917    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -0.0407    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    0.5285   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    0.5278    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.6962   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.0653   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148    0.0644    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    0.6596   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    0.6585    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.9579   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -3.6210    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -2.5721   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    3.5218   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.9968   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    0.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -1.2774   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5546

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.62
11 0.62
12 0.41
13 0.41
14 -0.15
15 -0.15
16 0.72
17 -0.15
18 -0.15
19 -0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.62
30 0.4
4 -0.62
5 -0.9
6 -0.9
7 -0.9
8 0.31
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 2 5 12 cation
4 3 4 7 16 cation
6 1 2 8 9 11 12 rings
6 10 14 15 17 18 19 rings
6 3 4 9 11 13 16 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>
40

> <PUBCHEM_CONFORMER_ID>
000015AA00000001

> <PUBCHEM_MMFF94_ENERGY>
80.4491

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.79

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410855417200198597
10646746 165 18341610400224148848
10670039 82 18262249824279915540
11132069 177 18412826901814960373
11963148 33 18262796401692384587
12236239 1 17676766548299134376
12390115 104 18129958762695373577
12403814 3 17458058270722796301
12596602 18 17240766241575109648
12916748 109 18411141346511221064
13140716 1 18194120948222013755
13538477 17 17968376878881673866
13583140 156 16298678277468887433
13862211 1 18338230570279158215
15042514 8 18265053711547585947
15196674 1 18338517435186299463
15536298 74 18341051800735235174
16945 1 18410856585573344519
18186145 218 17775010076698624634
200 152 15357692007139627081
20510252 161 18343585122569740056
20645477 56 18272650194866025960
20645477 70 16558480712366023532
20715895 44 17463109259664299853
21501502 16 18195247711406863003
21524375 3 18334294258205537050
23048698 100 16877941646436037376
23366157 5 17970352503534751146
23402539 116 18341324591092621935
23557571 272 18202013113616034133
23559900 14 17980471270179334955
26918003 58 14418131829182923748
2748010 2 18193561060564612519
3268164 11 18343291578951140669
34934 24 18411692172099117375
350125 39 18193841440134836334
4340502 62 16660368065371195771
43471831 8 18335417928734521186
474 4 16807585117578361332
474229 33 18409448111273193515
4990 188 17704077282924146742
5104073 3 18265901263714323059
58051976 378 18411420591972488093
59755656 215 18411140195571158622
6333272 397 18410292527729409416
633830 44 18060697299429788524
69090 78 17560798865956966350
7364860 26 18127127481446196014
77492 1 17676201420802529774
8272917 22 16805314466767740946

> <PUBCHEM_SHAPE_MULTIPOLES>
356.14
9.4
1.94
0.92
0.06
0.22
0
-2.33
0
-1.06
0
1.22
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.134

> <PUBCHEM_SHAPE_VOLUME>
180.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$