5011
  -OEChem-04192421133D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.8658    0.0964   -0.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.5175    0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -0.7357    0.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -1.2249   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    0.8235    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -1.1399   -0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    0.8343    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    0.3139   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.6000   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705   -0.5179    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    0.7616   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    1.8213   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -1.5702    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    0.9529   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.3803    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -0.1173    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -1.9337    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8000   -1.6076   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    1.8619    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.3423    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -0.5748   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -2.1494   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    1.2841    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    1.4592   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149   -0.4709   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    2.4219   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    2.8246   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -2.5694    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    1.9376   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -2.2211    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    0.0344    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5011

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.84
10 0.31
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.9
25 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
4 0.37
5 0.37
6 0.27
7 0.27
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 2 donor
3 1 3 8 cation
6 1 2 4 5 6 7 rings
6 10 11 13 14 15 16 rings
6 3 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000139300000001

> <PUBCHEM_MMFF94_ENERGY>
50.8711

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272649065268625551
10616163 171 18272089460784154399
11132069 177 18412538791277223368
11471102 20 18261110790109509684
11578080 2 18128227095947816489
11806522 49 18410290349816753102
12032990 46 18335140843619977596
12107183 9 17693946189280162771
12236239 1 18343866623885544113
12251169 10 18343303651914025769
12670546 56 18059569213379259009
13167823 11 18342457053867787007
13583140 156 15338824344409554230
13675066 3 18333454244111905113
13760787 5 18040720268533023164
13862211 1 18334008368445733290
14144814 61 18411983563627527427
14251717 144 18335417989122155678
14252887 29 18272378538100339750
14289901 80 15841551877092741708
14576447 43 18268422602215914679
15196674 1 18410292505879773188
15375462 189 18334854991786872922
15442244 35 18411702045537873353
15536298 74 18342457066921377016
16945 1 18187649128487036596
17357779 13 17604132792635131085
17834072 33 18342175595907278860
1813 80 17968671418900810806
18186145 218 17240199941172377979
18522853 276 18342738524470357217
19422 9 18413672413224112230
200 152 18343014515258939175
20279233 1 16660363688129503819
20281475 54 18409163328976265358
20645477 70 18333730204287440462
20871998 22 18268997483989235422
21267235 1 18411146830736259982
21501925 9 18410568492225896256
221490 88 18117283772579802291
22485316 2 18410853252525625093
2255824 54 18335143149996518060
22646028 1 18343017804887448151
22646028 28 18411980269319240991
23402539 116 18341325626248142902
23402655 69 18408884014326043029
23463225 33 18411420604836251798
23557571 272 15697735730663337601
23559900 14 17989199365315872512
26918003 58 17749109984799621760
2748010 2 18118955898391154220
2871803 45 18186515475947953310
42 15 18411703175145719345
4214541 1 18412545388452731825
474 4 18117559754567946700
5104073 3 18412545418211321363
573450 72 18131631171272550443
602551 16 16056588923761369750
7364860 26 18269271429888509880
77779 3 18413109463376205411
83771 10 18334573516878740276
84936 182 17984142844415794672
9709674 26 18413395340668637991
9981440 41 17330266680959857729

> <PUBCHEM_SHAPE_MULTIPOLES>
314.33
9.01
1.71
0.77
3.05
0.11
-0.01
-1.97
-0.5
-0.49
0.12
0.35
0
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.97

> <PUBCHEM_SHAPE_VOLUME>
166.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$