292900
  -OEChem-09182619153D

 29 30  0     0  0  0  0  0  0999 V2000
    0.8380   -0.3002   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    1.1479   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    0.4754   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    0.8503   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    0.3615    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    0.2385   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -0.2260    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    0.0107    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.1121   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.2231   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6136   -0.6001    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.3714    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    1.0024   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -1.2624    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    0.0087    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    1.4331   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.5201    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -1.2263   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.5416    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631    0.3224   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794   -0.0735    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -0.2926   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8789   -1.2434   -0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -1.1569    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2360    0.2996    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -2.3582    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    1.9486   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -2.1445    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    0.1477    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
292900

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.87
10 0.1
11 0.14
12 -0.15
13 0.16
14 -0.15
15 0.16
18 0.4
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
4 0.51
5 -0.15
6 -0.15
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
6 2 10 12 13 14 15 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0004782400000001

> <PUBCHEM_MMFF94_ENERGY>
47.4615

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17846500339489299426
11287383 113 17894912957399287420
11615757 297 18272088296910664280
12107183 9 17267241111129267987
12236239 1 17846500339631801953
12251169 10 16200430273644604361
13167823 11 18131633365658155110
13533116 47 18131350782516883802
13675066 3 12535340216554097876
13760787 5 18202275913990279461
14123238 8 17821729442111484286
14386348 63 17749111092769341067
15375358 24 17458064867333672322
15375462 189 17918269831616516914
15961568 22 15575005039104920348
17834072 33 18131068263925891053
17844677 252 18261115153448584316
17870717 6 16515974683309879963
187816 3 15430035466059222045
19050596 39 17489866042238756846
19489759 90 16081083775275214581
200 152 18411134727813526689
20279233 1 17458348532864971250
20432913 95 18409452470443310074
20645477 56 16081363008716951093
20645477 70 18261108526778237466
21267235 1 18342745092066189998
212847 35 11097854099083639590
22485316 2 18334294266732025211
22646028 1 18060135431718117098
23402539 116 18341610386848649465
23557571 272 17023180492076484437
23559900 14 16153433882482567100
26918003 58 18334858320270372321
2838139 119 8790347495098591739
300161 21 17775559836385655464
3268164 11 15864341454971206255
33824 294 18260546706517214290
42 15 16415480420058345702
474 4 17914041251978788376
5104073 3 18338228250885958464
542803 24 17703792521959844321
573450 72 17203607051775725595
69090 78 18260548943651791610

> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
11.98
1.1
1.01
0.8
0.1
0.01
2.24
-0.29
1.15
-0.01
-1.13
-0.04
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.918

> <PUBCHEM_SHAPE_VOLUME>
166.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$