9308
  -OEChem-04242411213D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.4811   -0.5933   -0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.3809   -0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    0.0250   -0.0090 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1300    0.6146    0.1587 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1568    0.4032    0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    0.9684    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    0.4306    0.2448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9017   -0.8109   -0.4212 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4578    1.1262   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594   -0.1998    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -1.2721   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -2.0730    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.4094   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546   -0.4116    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.3149    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    2.0438    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.4416    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    0.2278    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -0.9619   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    2.0804   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738    0.8873   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    1.1548   -1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360   -0.4551    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.7262    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -1.0169    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -1.7159   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109   -1.9768   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -1.0622   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -2.9283   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -1.9840    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -2.2933    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    0.9812   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
9308

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.5
11 0.5
2 -0.68
3 -1.01
32 0.4
4 0.28
5 0.5
7 0.28
8 0.28
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 cation
5 1 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000245C00000001

> <PUBCHEM_MMFF94_ENERGY>
47.2164

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059573654169636922
12138202 97 18411130325561849239
12716758 59 18411979126931650523
12897270 3 18272658973478608988
12932764 1 17895204306706317156
13024252 1 15213020440652925425
15310529 11 18114188578590952793
15775835 57 17675925382811336686
15852999 172 18198607870143499919
16945 1 18130796645830709016
20201158 50 17917706881547005402
20279233 1 17561362889694214422
20645464 45 16845573132062815594
20653085 51 18041567931794954965
21061003 4 17488751214683711882
21524375 3 16623802517304138657
23235687 12 18186521012044545668
23402539 116 18338218394046803077
23552423 10 18409454669530037918
23559900 14 18273210868966841466
2748010 2 17915448613417821969
3248919 1 18343868801017335652
369184 2 17385445440112934593
5084963 1 18410012147605128544
8030462 33 17703517601282659860
81228 2 17488477273169881216
9939556 21 18040714779353776636

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
5.01
1.59
1.06
1.86
0.53
-0.01
-0.03
0.06
-0.89
0.09
0.29
-0.17
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.156

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$