3487
  -OEChem-05042422373D

 31 32  0     1  0  0  0  0  0999 V2000
    1.3059   -1.0873   -2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    2.6326    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    0.7461   -0.8436 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -0.7975    0.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0586   -0.3236    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.3406    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -0.2206    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.1772    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -0.4253   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    1.5898    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275   -2.9715    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    0.5452   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -0.4691    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    1.0683   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.0537    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    0.8225   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -0.7896    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.5865    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -2.7137   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -2.6919    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    1.4641    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    1.7408    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    1.0149   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -2.5868   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -2.8892    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -4.0469    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    0.7647   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -1.0612    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    1.6670   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -0.1367    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    1.2299   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3487

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
9
4
5
7
8
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.57
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
23 0.37
27 0.15
28 0.15
29 0.15
3 -0.49
30 0.15
31 0.15
4 0.2
7 -0.14
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 donor
6 3 4 5 8 9 10 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000D9F00000002

> <PUBCHEM_MMFF94_ENERGY>
48.3015

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409444791215890466
11031198 65 17632026341653572457
12326174 3 18130504132867194822
12423570 1 11798365378000649818
12725867 57 17980183202469509690
13132413 78 17909825436365339592
13134695 92 17904181660127998855
13464514 151 18266464196103155244
14181834 199 17630582562479421290
14648413 74 18188766120294045217
14817 1 13961643463389062926
15490181 7 18337397144116842518
15775835 57 18188202238127271937
16945 1 18339072701279730474
1813 80 17485093998771752318
18186145 218 18200326514408193312
18981168 100 18263648368542084465
19765921 60 18059289975927399129
19786989 88 18272090530235596885
21524375 3 18129090311285215960
21947302 44 18201168731698644460
22112679 90 17409114408123589490
23175994 123 17977666407389851571
23402539 116 17620188075882604166
23419403 2 16668587958207495794
23557571 272 17530689814389076025
25 1 17916601945417999096
2748010 2 18189352301746864471
305870 269 18336539503809178576
430814 3 18265884938068987144
549884 4 15841557409079483281
5845 1 13191431951732471714
6442390 28 18194981852968534491
7364860 26 18335698274145064043
81228 2 17401480945383975402

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
4.53
2.42
1.49
4.02
0.66
-0.2
-1.74
0.09
-2.59
0.25
-0.19
-0.03
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.235

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$