1241420
  -OEChem-05102418443D

 27 26  0     1  0  0  0  0  0999 V2000
    1.1010   -1.6957    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -2.2355   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    1.3075    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.4582   -0.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    1.3704   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    0.8028   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -0.2001    0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8419    2.0867    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    0.3154   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -1.4614    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    0.3216    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -0.1535   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    2.1062   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    0.3339   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    1.6531   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.2801    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    2.8136    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    1.3913    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    2.6349    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -0.2885    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -0.3430   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.8091   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.2397   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524    0.3262    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858    0.1073   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -1.2373   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -2.5287    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1241420

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
7
3
8
2
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
11 0.57
12 0.06
2 -0.57
23 0.37
27 0.5
3 -0.57
4 -0.73
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0012F14C00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1239

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409447011708643030
10219947 1 17676207995812151220
12326174 3 18187928309434421954
14251717 144 18410008810426362118
14325111 11 18337393871398930629
15775835 57 18337110171645062764
161256 15 18116717313600891284
16945 1 18270976703381505684
170605 34 18408888464133519311
19021347 11 18409450279983478799
20645477 70 18335413522968344727
20653091 64 18263082124015840155
20711985 327 18121207693277129194
21028194 46 18262804089276401829
21040471 1 18119815956675124452
21524375 3 18336827614468273892
230 275 18335986445054936389
23419403 2 13346372956912486804
2748010 2 18121229932622614380
305870 269 18410287029928645032
5084963 1 18115026445095467988
528862 383 18261103050198764019
7364860 26 18271527498577641743
81228 2 17398672792570421882
81539 233 18040714787759186159

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.81
2.06
1.03
3.86
0.6
0.19
-1.59
-0.51
-1.22
0.43
-0.26
0.07
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.532

> <PUBCHEM_SHAPE_VOLUME>
139.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$