3446
  -OEChem-05052421143D

 29 29  0     0  0  0  0  0  0999 V2000
    2.3571    1.7533   -0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -0.2795    0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -2.4489    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.1812   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -0.6919   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    1.2246    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -0.6125   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    1.3007    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    0.7912    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -0.0927   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.1622    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    0.3991   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -1.7034   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -0.0601   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    1.9543   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    1.5533    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.3330    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -0.9001   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    2.3394    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    0.7225    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    1.4761   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.7948    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -1.0356   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    0.5989   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -1.2738    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.7979    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -2.4427   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -2.8616   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    2.1169    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3446

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
10 0.06
11 0.27
12 0.66
2 -0.57
27 0.36
28 0.36
29 0.5
3 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00000D7600000003

> <PUBCHEM_MMFF94_ENERGY>
22.5887

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17313105241421592613
12326174 3 17459747004170842682
12423570 1 16742771973104771927
12491281 212 17631472144806577361
12716758 59 17703795786208894391
12897270 3 17489593371866063837
13024252 1 12829753185153841981
14325111 11 18408323314935465213
15775835 57 18410862035734044269
16945 1 18339090280543923757
18186145 218 18335701667169169732
20653085 51 17916327011549684676
21028194 46 18113621196210079119
23402539 116 18130212852374477303
23552423 10 18340770334316531319
305870 269 18264208019543377698
353137 74 18272087184561730745
369184 2 18260547856993170117
5084963 1 18413385427989178440
528862 383 18116709617104120099
68250623 7 18200883850749798599
7364860 26 17984421836837643207

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.04
1.76
1.03
0.4
0.39
0.03
-1.1
0.1
0.18
-0.38
-0.1
0.15
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.471

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$