11673493
  -OEChem-05062420333D

 36 37  0     1  0  0  0  0  0999 V2000
    1.5731    2.2756   -0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.0710   -0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -2.4982   -0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -0.7237    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -0.0254    0.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7064    1.3890   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.2300    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    2.1322    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    1.0009   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -1.0499   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    1.0761   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.4097    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1106   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.3444   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    3.2354    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    0.0660    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -3.7122    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.0004    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    1.9235    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    1.3328   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    2.5975    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    2.8824   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -2.0589    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -1.0687   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.3278    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549    0.1875   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.6514    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    2.7686    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836    3.9604    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    3.7736    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -0.7791    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    1.0054    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    0.0770    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -4.5268    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -3.9030   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -3.7398    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11673493

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
10
19
15
8
21
20
14
11
3
17
2
16
9
13
5
18
6
12
1
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.27
11 0.08
12 -0.15
13 0.08
14 0.08
15 0.28
16 0.28
17 0.28
2 -0.36
25 0.15
26 0.36
27 0.36
3 -0.36
4 -0.99
5 0.14
7 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 5 6 7 8 9 rings
6 7 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B21F9500000004

> <PUBCHEM_MMFF94_ENERGY>
73.0304

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410294739268132846
11471102 20 18410291458403735757
11806522 49 18410572907362696751
12382932 28 18266455395762417792
13140716 1 18193840572488223843
13380535 76 18334015007710941826
14178342 30 18268143167401423752
14251717 144 18411138077835367535
14787075 74 17773581918252275760
14790565 3 18338251456135939244
15207287 21 17967532380478188322
15442244 35 18051134692405497201
15536298 74 18270117886111267526
16945 1 18409739460152591471
193761 8 17617660956212281804
19591789 44 18122347036637368871
200 152 18272643563547310365
20028762 73 18057042630159317735
20511035 2 17753061775761232650
20559304 39 18409169895938997831
20645477 70 18335134341361550183
20905425 154 18196373606971304726
21501502 16 18193561068991049051
2255824 54 18335709402405438461
23184049 29 17760927338322883546
2334 1 17833557068974803399
23388829 49 18412537713003081231
23402539 116 18340475746651776182
23419403 2 17390463568311448828
23463225 33 18261389993175075810
23559900 14 17762608504840355754
257057 1 18120930599272262959
2748010 2 18122065303772307342
34934 24 18267297634496167165
43471831 8 18335980866188071482
53812653 166 18341890749624145912
7364860 26 18412545413810845065
7832392 63 18196658384762216961
81228 2 17326898374363655154

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
5.63
3.51
0.69
3.55
0.79
0.03
0.85
0.34
-1.92
0.28
-0.13
-0.09
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.852

> <PUBCHEM_SHAPE_VOLUME>
188.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$