24104450
  -OEChem-04232403043D

 25 25  0     0  0  0  0  0  0999 V2000
    2.5113   -2.2310    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.0673    0.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    0.0820   -0.2038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -0.2673   -0.1258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    0.5354   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    0.6939   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -0.7942    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    1.6915   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.9734    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    1.5513   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -1.1049   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958    0.5475    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828    0.2020    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    1.6932   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -1.2212    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -1.6685    0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    2.6819   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -1.4576   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -0.8652   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -1.9314    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    1.4647    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -0.2040    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631    0.7969    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    2.4070   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.1255    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24104450

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.14
11 0.27
12 0.27
13 0.54
14 0.15
15 0.4
16 0.15
17 0.15
2 -0.57
24 0.15
25 0.45
3 -0.53
4 -0.51
6 -0.05
7 -0.15
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 4 donor
6 5 7 8 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
016FCE0200000001

> <PUBCHEM_MMFF94_ENERGY>
32.2107

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18187646941821305260
10980938 120 18410291423722152932
11471102 20 18335979852322289684
11806522 49 18410290336931877294
12032990 46 18337955584865851342
13862211 1 18335977598097650338
14144814 61 18342176665770801953
14251717 144 18409163333339966775
14252887 29 18060427901985308982
14325111 11 18411701023625729293
14576447 43 18269546286188690455
15375462 189 18343587352031936233
15442244 35 18196094348102844633
15477762 27 18408602573735321006
15501101 241 18333449845886078580
15757776 16 18261105266649704674
16945 1 18409160022247183692
18186145 218 18411985745555296901
19422 9 18272934925343589879
200 152 18272361006381149029
20201158 50 18260268550927438834
20279233 1 17313103068722067731
20281475 54 18410292497616996711
20645477 70 18335411323549463223
20871998 22 18125443016831651606
21501925 9 18335409137241862730
22485316 2 18410570669922040863
2255824 54 18337393862972695228
23402539 116 12540691548078344650
23402655 69 18410006629026035509
23557571 272 16660914491904915077
2748010 2 18121206581381363260
581208 293 18336542802154281116

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
7.69
1.65
0.74
6.33
0.31
0.09
1.28
0.41
-1.08
-0.01
0.53
-0.04
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.486

> <PUBCHEM_SHAPE_VOLUME>
143.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$