3608
  -OEChem-04242402383D

 33 34  0     1  0  0  0  0  0999 V2000
    0.4371   -2.0761    1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207    2.6311    0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    0.3747   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.8819   -0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    1.4403   -0.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    0.2871    0.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2605    0.0633    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -0.1044   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835    0.0000   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.7660   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -0.2433    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838    0.0138    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -0.9992    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    0.5153    2.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    1.5570    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    0.3034   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -2.1150   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.6394   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -1.0888   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    1.0551   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -0.3845   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -1.8321   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -0.6832   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751   -0.9695    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    0.6911    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.1502    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.3550    2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    0.6977    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    1.3990    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    2.2964   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.9506   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.8202   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.5553    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 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
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3608

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 0.14
12 -0.29
13 0.57
15 0.57
16 0.69
17 0.3
2 -0.57
26 0.15
3 -0.57
30 0.37
4 -0.42
5 -0.49
6 0.26
7 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00000E1800000001

> <PUBCHEM_MMFF94_ENERGY>
30.3333

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15864056655921690039
11578080 2 17773010008797174080
12138202 97 17241338000205722746
13299463 15 17604151419612737935
14617773 55 18127705833109642848
14817 1 15697163911291128960
15375462 189 17775288269856363699
16945 1 18341331183920045096
18186145 218 18334860566601772884
19422 9 18201725024574186711
200 152 18336832996373629614
20361792 2 18130211688675684287
22112679 90 17987523615010701408
22802520 49 17024021567174796063
23114952 82 17604161328482390830
232386 152 16487254413058049405
23402539 116 18340209601024969286
23419403 2 17339852176422992578
23526113 38 17749400277349543928
23559900 14 16515402963665859568
25 1 18261115213556526860
2748010 2 17833008396057098528
3060560 45 18117538812269962231
3323516 105 18262804080844826671
528886 8 18408608084173087224
7364860 26 15768350898473214185
74978 22 16629950157719148445
77492 1 17917440816986708569
81228 2 16747306195864910971

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
5.4
1.83
1.64
1.61
0.32
-0.23
-2.05
2.02
-1.08
-0.17
0.37
0.05
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.664

> <PUBCHEM_SHAPE_VOLUME>
178.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$