161915
  -OEChem-04252406463D

 22 22  0     0  0  0  0  0  0999 V2000
    1.3289    0.0208    0.6550 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -1.2257    1.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    1.2934    1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -0.0232   -0.8861 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3786    0.0086    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641    1.2119    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -1.2038    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -0.0063   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.0093   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    1.2030   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -1.2127   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660   -0.0192   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154   -0.0374   -0.8432 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5537    2.1671    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -2.1528    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.8835   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -0.9016   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    2.1469   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -2.1635   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -0.8911   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    0.8693   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189   -0.0433   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  CHG  2   4   1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
161915

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.2
10 -0.15
11 -0.15
12 0.14
13 -0.37
14 0.15
15 0.15
18 0.15
19 0.15
2 -0.65
3 -0.65
4 0.1
5 -0.01
6 -0.15
7 -0.15
8 0.37
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0002787B00000001

> <PUBCHEM_MMFF94_ENERGY>
17.7149

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 11239992378253609479
12119455 92 13912321308644106531
12932764 1 18410000044761782913
13760787 19 17603299363259178051
14911166 2 18412260645084816045
14943859 89 17894355492266750662
14993402 34 18113053839942069701
15219456 202 17917145125678960080
15775835 57 17894632530463129989
16945 1 18340194242137509707
1813 80 14548477829387380120
18186145 218 18272921727067500785
200 152 16272209682508274253
20201158 50 17775574125815761126
20523700 14 18113897169476342187
20645476 183 17894347808887223983
20671657 53 17131845248283702024
20871999 31 18342740672096761373
21119208 17 18113341916141024590
21501925 9 10807935972456502539
231179 274 15430032162844327862
23402539 116 18341612581635064404
23557571 272 18055340594674731411
23559900 14 18412830209815361212
2748010 2 18122332751913232939
8030462 33 18261103067600010555

> <PUBCHEM_SHAPE_MULTIPOLES>
254.66
7.61
1.26
1.07
2.67
0.02
0.14
-0.09
-3.14
-0.47
0.25
0.8
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.593

> <PUBCHEM_SHAPE_VOLUME>
150.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$