608030
  -OEChem-05072407473D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.0133    2.3370    0.7098 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -0.8921   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    0.5778    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -1.7353   -0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -0.2551    0.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -2.5202   -0.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.1457    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.9911   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -0.4884    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.6770    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.7117    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -1.4516   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    3.2565   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    0.7871    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.8228   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.4897   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    1.7687   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    0.3790   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546   -1.0953    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207    0.2786    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433   -1.1439   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -3.4395   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -2.3535   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    4.2926   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    2.8211   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    3.2549   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  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
  9 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
608030

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
20
6
9
22
8
26
13
11
25
17
16
7
23
2
12
10
24
21
4
5
14
3
15
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
10 0.72
11 0.72
12 0.72
13 0.23
15 0.4
2 -0.87
22 0.4
23 0.4
3 -0.62
4 -0.62
5 -0.62
6 -0.9
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 2 donor
1 6 donor
3 7 8 9 hydrophobe
4 2 3 4 10 cation
4 4 5 6 12 cation
6 3 4 5 10 11 12 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>
9

> <PUBCHEM_CONFORMER_ID>
0009471E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.1119

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17547573673947195517
13380535 76 18198338451271649879
14614273 12 18271526399076387897
14648413 74 16967460284029618193
16945 1 18343308071419581627
20645477 56 18270402685556052904
20871998 184 18059859497228502847
21524375 3 18120096082900404337
2306618 200 17968358092261951468
23402539 116 18342726413110813255
23552423 10 17330836232440776111
23557571 272 18272939357528209012
23559900 14 17915740878523589218
23598291 2 18113905944674692502
2748010 2 18054776549662658009
305870 269 17903354810293413984
3071541 250 17763476401481313111
81228 2 18340777013069713531

> <PUBCHEM_SHAPE_MULTIPOLES>
246.48
5.24
3.01
0.83
5.55
0.8
-0.04
0.47
0.47
-3.49
-0.63
0.18
0.32
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.317

> <PUBCHEM_SHAPE_VOLUME>
150.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$