439216
  -OEChem-06042102403D

 17 17  0     1  0  0  0  0  0999 V2000
    3.0460   -0.0939    0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -2.4814   -0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    2.0454   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    0.6273   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    1.2146    0.7599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -0.2016   -0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    0.1409    0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1725   -1.2215    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -1.3781   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    1.0896    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    0.2588   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.3415    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.3653    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -2.0211    0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    2.1360    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -0.2970   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533   -0.0140   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439216

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.69
11 0.66
15 0.37
16 0.37
17 0.5
2 -0.57
3 -0.57
4 -0.57
5 -0.73
6 -0.49
7 0.36
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 1 4 11 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0006B3B000000001

> <PUBCHEM_MMFF94_ENERGY>
20.6562

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.698

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17977666403110253839
10702982 57 18261672562930609982
12138202 97 18343586209570629028
12423570 1 13215972458527290289
12716758 59 18343298137450317994
13024252 1 17241620574693866042
16945 1 18411411838871362546
18185500 45 18187353355052358218
20653085 51 18115327591354820548
21040471 1 18267572533724817617
241688 4 15673792400310541163
29004967 10 16414929646268623666
4369600 1 17700958973242592577
5084963 1 17312822709940988128
528862 383 17828481371298164307

> <PUBCHEM_SHAPE_MULTIPOLES>
192.94
2.78
2
0.98
1.54
0.53
0.03
-0.52
0.48
-1.55
0.13
0.27
0
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.029

> <PUBCHEM_SHAPE_VOLUME>
108.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
