4980
  -OEChem-04252401113D

 31 32  0     0  0  0  0  0  0999 V2000
    0.0733    2.1475    0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -0.0770   -0.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -2.1663   -0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.6171    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.9731    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -0.0726    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.4580   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -0.8467   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -2.2527    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    1.3312    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.2850   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    1.9071   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283    0.1091   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    1.1443    0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    1.1096   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -1.4127    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    0.2671    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -1.4140   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    0.2765   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -3.2175    0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -2.9563   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -0.9051   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    2.9892   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529   -0.8104   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    0.9216   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659    0.3321   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    1.5145    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    1.9504    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    0.9622    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    1.5779   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    1.6878    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4980

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
7
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 0.27
14 0.27
15 -0.15
2 -0.81
20 0.15
21 0.27
22 0.15
23 0.15
3 0.03
30 0.15
31 0.45
4 0.18
5 -0.18
7 0.27
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
1 3 cation
1 3 donor
5 3 5 6 8 9 rings
6 6 8 10 11 12 15 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>
9

> <PUBCHEM_CONFORMER_ID>
0000137400000001

> <PUBCHEM_MMFF94_ENERGY>
29.3243

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410297999417244984
10980938 120 18410572864291691387
11471102 20 18409165506614283748
11543360 7 16199871773003131512
116883 192 17697043539194641286
12654215 9 18335138704620827580
12730499 353 18259704497979981027
13380535 76 18335702779629113154
13705890 14 15554454010950253780
14251717 144 18411414007951231351
14576447 43 18130213943787047263
14911166 2 18411147948065774910
15279308 100 18192438682636350084
15442244 35 18052543170784402849
15775835 57 18411139168730583239
16945 1 18339378426047963346
18186145 218 18408328782523629199
18219364 16 18260840336071563441
20233049 118 18187081771644079060
20606313 2 18409727361272020662
20645477 70 18410852119161051183
21524375 3 18261951963375144523
21639500 275 18410002256596100327
22289505 5 18263629685581741549
231179 274 17676196979278974613
23402539 116 18272085015898333750
23402655 69 18413103944728423629
23419403 2 17616483490954405698
23493267 7 17531819077023313488
23557571 272 17095249120681791791
23559900 14 18198637712768873404
23598291 2 17987235539191671391
238 59 17829004884999141517
25 1 18407762546809579987
2748010 2 18051712219594037106
3060560 45 18413384341225478446
4072396 5 18262783117515409874
528886 8 18411419552901684170
63268167 104 18341620329660828369
77492 1 17775291530142671499
84936 182 18059291071139233448

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
6.98
2.16
0.87
6.67
0.16
-0.09
-2.03
-2
-1.29
0.25
0.65
-0.05
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.652

> <PUBCHEM_SHAPE_VOLUME>
166.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$