3036156
  -OEChem-05032419453D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.4408   -0.4000   -0.5608 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2135   -1.9300    0.8025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    0.5995   -0.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9273    1.4080    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    0.8321    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    0.1933   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438   -0.0334   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863   -0.8105   -1.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.6489   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -1.3073    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    0.0412   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -1.2378    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    0.7139   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    1.2821   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924    1.2833   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    2.4636    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    1.3563    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.0728    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.5987    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -0.5591    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    0.9585   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -1.2734   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    0.0296   -2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -1.5632   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    1.6528   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.8967    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613   -1.7672    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.7843   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  3  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3036156

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.81
10 0.16
11 0.07
12 0.16
13 -0.07
14 -0.18
2 -0.62
25 0.15
26 0.15
27 0.15
28 0.18
3 0.41
6 0.27
7 -0.14
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 14 hydrophobe
1 2 acceptor
5 1 3 4 5 6 rings
6 2 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002E53FC00000003

> <PUBCHEM_MMFF94_ENERGY>
30.0241

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17821731628429302956
11132069 177 17386017194633261859
11543360 7 17060058220021422668
12119455 92 17458334269610903388
12186901 62 16988850462282321213
12236239 1 18343021086464099413
12346645 44 18410579470078038792
12491281 212 18201442475586451546
12932764 1 18130777941279822425
13214271 11 18113623387092065781
13296909 8 12612741432760811279
13380535 76 18260831527236356290
14897335 6 18333731347202110114
15219456 202 17095517353572851839
15279307 12 18272647918143495319
15309172 13 18040721376365495114
15342168 16 18041574618763714084
15375358 24 16950278490646995797
15669948 3 17846770802491584015
15775835 57 18342181046226221169
16945 1 18334846234200739602
18186145 218 18334860511246986228
19026448 4 15574706981000905080
19422 9 18201438030242734391
200 152 18334853952868991127
201361 129 18267593411756067856
20279233 1 16370728114848366625
20300324 65 17917149506582609580
20325693 3 16845299353746789741
204376 136 17968101975220600812
20645477 70 18042111077416946959
20715346 28 16660644016460884802
20871999 31 16988559138882135197
21499 59 18260546753524094254
21524375 3 18335138726438568498
21618674 53 18131083631355799753
22094290 60 17060340746668963348
23236772 104 18341896285926349449
23402539 116 18343299288849953356
23402655 69 18341892965558290716
23493267 7 16271936982017958303
23559900 14 14707761798038025218
23598291 2 18200871755968749975
474 4 18336549442575160572
4990 188 18131362886340794636
53748568 43 18272930514069266175
57096353 35 18342728646013739839
57812782 119 15285359522188442969
633830 44 18410020927040540812
77492 1 18271799090871436419

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
7.17
1.53
1.19
3.37
0.3
0.32
-2.65
0.95
0.4
-0.31
-0.86
0.24
-1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.089

> <PUBCHEM_SHAPE_VOLUME>
157.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$