11291
  -OEChem-09042101313D

 39 42  0     1  0  0  0  0  0999 V2000
    2.4115   -2.3994    0.1224 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4213    0.0956   -0.9099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8753   -0.5518   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.3157    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -1.9864   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.5211   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.0458    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    1.6243    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -1.4141    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -0.5354   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    2.6279   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.8353    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -3.7261   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -0.5218   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -1.1310    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    3.8514   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    3.9539    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.1029   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -1.7123    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -1.6982    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    0.0612   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -2.6323   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -2.1278   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    0.7095    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -0.0834    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -1.2959   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -1.7601    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    2.5558   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    2.9264    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -4.0640    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -3.7422   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -4.4610   -0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -0.0602   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -1.1431    1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702    4.7362   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    4.9168    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385   -1.0914   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -2.1716    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -2.1495    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11291

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.81
10 -0.14
11 -0.15
12 -0.15
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.43
20 -0.15
28 0.15
29 0.15
3 -0.28
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.17
5 0.41
6 -0.14
7 0.14
8 0.03
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
5 2 3 4 6 8 rings
6 1 3 4 5 7 9 rings
6 10 14 15 18 19 20 rings
6 6 8 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00002C1B00000001

> <PUBCHEM_MMFF94_ENERGY>
55.5274

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18339920403217837567
10967382 1 18267295615914259668
1100329 8 17616805544413032345
11578080 2 16841871020677733353
11582403 64 16240607669906193269
11640471 11 17343237512758870153
116883 192 18267020548828171183
11725454 13 16670716814666651407
12506688 2 18334299781248759994
12553582 1 18412259553889297014
12788726 201 18047751499005391371
13134695 92 18410568517900871751
13140716 1 17979911932414267714
136203 1 17978794506250942811
13681431 1 18262812868068203308
138480 1 18411135878553525644
14178342 30 17831002534756143434
14790565 3 18121789597164587268
14844126 61 17906716021635460618
14866123 147 17328582822088844747
15042514 8 17834679296800490095
15309172 13 17617940674489631965
15927050 60 16898772688867712775
16945 1 18268991049679605558
1813 80 17987258710350232318
19049666 15 18187916335635118085
19591789 44 17688313803902647948
20157964 124 18123184878268840095
20645477 70 18119792845656746767
20739085 24 18264211494114599576
21524375 3 17120302845518719957
21731228 192 17330559155479025529
2255824 54 18124882510250144687
2334 1 18340199679302440366
23419403 2 17753574049332355404
23526113 38 18190436343113274799
23558518 356 17977097955857150062
23559900 14 17968372471854663037
23728640 28 17328301351111552970
2748010 2 18199451191757491356
3091708 16 9139736048526774496
31174 14 18191316077001448891
352729 6 17693653719387614510
3729539 64 17829922028474807884
3759504 43 17110178022838087646
3886686 26 16615573158128427064
474 4 17909833468175742169
495365 180 18052244391843489777
5309563 4 18411140212361150487
54173680 148 17979351963167967886
6443956 14 18408886243735790423
7364860 26 18193840572593465201
81228 2 18191024491207343664
8272917 22 18196660820319643775
8809292 202 17834955270166986678
9709674 26 17623560957193008718
9981440 41 17408469102562288072

> <PUBCHEM_SHAPE_MULTIPOLES>
406.61
5.58
4.85
1.04
4.31
2.86
-0.12
-4.9
-0.85
-3.83
-0.17
0.61
-0.16
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.73

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$