12009644
  -OEChem-04262404343D

 34 36  0     1  0  0  0  0  0999 V2000
   -1.6902    0.0739   -1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -2.4520    0.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    0.8370    1.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    2.2656   -1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -0.9854   -0.3422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.5250   -0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    1.3967    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -3.2439   -0.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    2.0953    0.3582 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    0.5627    0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -1.1222   -0.4422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8193   -1.3570    0.9070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5866   -0.0728    1.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8478    0.4426   -0.2494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0712    1.9393   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    0.1743   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -1.9772   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -0.1818   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    0.8347    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    2.2950    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -1.9230   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.6028    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -0.2119    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -0.0931   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.5144   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    2.2536    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -2.2574    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    0.4429    2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    1.9748   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279   -3.9945   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -3.5276   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    3.3156    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    1.3179    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -0.3774    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12009644

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 0.27
18 0.23
19 0.41
2 -0.68
20 0.47
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.88
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 donor
3 7 9 20 cation
4 5 6 8 17 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00B740AC00000001

> <PUBCHEM_MMFF94_ENERGY>
48.8017

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.261

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408885131175639541
10967382 1 18268994193896359548
1100329 8 16753532687384502824
11640471 11 16915958274430904113
12077114 3 18187358822567110785
12403259 226 18124031488350453322
12553582 1 17693957201798589238
12654215 9 18338231545004294772
13140716 1 18341056216183161698
13294875 104 17463391846841490363
13464514 151 18265327309500943620
14223421 5 18338808917199731963
14614273 12 18339647844893315939
15219456 202 18336267855485584454
15309172 13 18341900748313090714
16945 1 18197509428057467570
18186145 218 18130518504281207524
18219364 16 18411425002993799041
19049666 15 18189622631335864739
200 152 17916582176021067775
20510252 161 17912927476394635842
21524375 3 18199189662414016694
2334 1 18341617065797107886
23493267 7 18113332003557121352
23526113 38 17903351511985520415
23559900 14 18265896857389567606
238 59 18121468333725969365
25 1 18338509716956248797
2748010 2 18341338846373926750
350125 39 18195816381971905456
63268167 104 18272088249391691433
633830 44 17560257889420494240
81228 2 17822588187111551147

> <PUBCHEM_SHAPE_MULTIPOLES>
358.23
6.01
2.92
1.11
2.07
0.85
-0.11
-2.49
-0.06
-0.21
0.46
-1.07
-0.22
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.884

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$