86412
  -OEChem-05122402443D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.1177    2.0197    0.1102 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -0.3613    0.7463 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572    1.5542   -0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826    0.4703    0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.7522    0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.3137   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    0.3432    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.3426    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.7092   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -1.7507   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -2.4194   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    0.4099   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285    0.3474   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.2862   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -2.3154   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -3.5042   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    1.4290   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    0.1366   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720   -0.0944    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86412

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
14
10
9
5
7
4
6
3
2
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.18
10 -0.15
11 -0.15
12 0.62
13 0.23
14 0.15
15 0.15
16 0.15
2 -0.37
3 -0.57
4 -0.23
5 -0.22
6 0.09
7 0.04
8 0.23
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
5 1 4 5 7 8 rings
6 6 7 8 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>
0001518C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.8257

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.291

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18271802488607461608
10967382 1 18338797797376038378
12251169 10 18334012800165816696
13024252 1 14056711353379033607
13380535 76 18339640044984864487
14144814 61 18408318891577884970
14325111 11 18411135818793196672
14993402 34 18334853909687196748
15669948 3 18339355361878547754
15775835 57 18333452019403046864
16945 1 18410577270928208583
17804303 29 18341894100083388274
193761 8 17834955656698101985
20510252 161 18272090534398546376
20645476 183 17823154443720409086
20871998 184 18200314445349781175
21501502 16 18266741479249560388
21524375 3 18411979122657833999
2334 1 18122624126209305541
23402539 116 18271796960852598615
23463225 33 18262231093827134914
23552423 10 17972033914489851246
23559900 14 18202001028543121704
2748010 2 18124308573917988679
305870 269 18192711142033653275
3071541 12 17693099560979183095
43471831 8 18335696109645558098
528886 8 18411131416108833531
54173680 148 18265897045502900370
5706482 22 18340477889945886891
6333449 129 18341891904711534671
7364860 26 17840022936217755287

> <PUBCHEM_SHAPE_MULTIPOLES>
259.4
5.48
2.33
0.68
5.45
0.38
-0.04
-1.41
-0.17
-1.48
0.1
0.23
0
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.62

> <PUBCHEM_SHAPE_VOLUME>
152.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$