12624440
  -OEChem-06192423193D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.0847   -1.4861    0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -0.0317   -0.8419 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2070    0.2613    1.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -0.1444   -0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    0.3292    0.1277 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5386    0.3035    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -1.0365    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222    1.4444    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -1.2711   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    1.1629   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -0.3718   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    0.8404   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    0.4889    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423    0.2668   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -1.8501    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -1.0454    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    1.5702    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    2.3830    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -1.3694   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -2.2059   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    1.9721   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    1.1334   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    1.3384   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    1.5330    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
12624440

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
4
3
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.3
11 0.57
12 0.3
2 -0.52
3 -0.52
4 -0.66
5 0.8
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_CONFORMER_ID>
00C0A23800000001

> <PUBCHEM_MMFF94_ENERGY>
15.8915

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408882923720639988
10857977 72 17385450924970716393
10980938 120 18411979157217921992
12162725 195 18131913753976316001
12251169 10 18336256899567285954
124424 183 17603855676817947548
12696612 119 18260554467148298876
12932764 1 18333734610786392022
13380535 76 18412541041724496694
13922767 16 18337384946488563877
14144814 61 18411700976048597792
14325111 11 18411135827193331165
14897335 6 18341324591213837038
15775835 57 18271527601894272544
16945 1 18410575067783883726
18186145 218 18130794412574172717
20201158 50 18408602548102680210
20279233 1 17675924291916023891
20281407 28 16515686606820436778
20528008 55 18408877455995170053
20645477 70 18263071141758538799
20715346 28 17822012008046837413
20871998 22 18053382098731908950
22485316 2 14562526284579829432
230 275 18410580603975843628
23402655 69 18343010073983492429
23557571 272 15123790669659474137
3248919 1 17846781797502483615
57812782 119 17894628141149088489

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
5.95
1.4
0.86
2.47
0.07
0.1
-0.49
0.96
-0.82
-0.04
0.33
-0.04
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.895

> <PUBCHEM_SHAPE_VOLUME>
129.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
