1289594
  -OEChem-10101915533D

 36 38  0     0  0  0  0  0  0999 V2000
    0.5375    1.2204   -0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137    0.2756   -0.5253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    2.1377    0.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    1.7877    0.8829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.2487   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.0634   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    1.5011   -2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    2.4084    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -0.8635   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -0.3611    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.6742    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -2.0496   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -1.5471    1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8183   -2.3913    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -0.0040    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -1.1416   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784    0.4745    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.8005   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.1843    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -1.3219   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    1.5856   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    0.7144   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    2.4416   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    2.3615   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496    3.3841   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4003    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -0.6440   -2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    0.2793    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983   -2.7076   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.8143    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006   -3.3149    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -1.5426   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    1.3582    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -2.6863   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8643    0.1880    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804   -1.8348   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1289594

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 0.58
10 -0.15
11 0.46
12 -0.15
13 -0.15
14 -0.15
15 0.05
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.71
20 -0.15
27 0.15
28 0.15
29 0.15
3 -0.42
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.23
5 0.4
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 2 4 11 cation
3 5 7 8 hydrophobe
5 1 2 3 4 11 rings
6 15 16 17 18 19 20 rings
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0013AD7A00000001

> <PUBCHEM_MMFF94_ENERGY>
57.7106

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18272653433124265814
10062212 137 18342174467016870543
10090160 65 18122058977513067676
11578080 2 18188474788653136836
12107183 9 18126294034584004241
12410352 35 18412259528277696547
12553582 1 18410291367898465462
12670546 177 14273751663089042531
13083527 12 18114444722610544832
13167823 11 18411703214233065043
13533116 47 18340204206673061715
13828863 39 15838983512852347602
13965767 371 10591475045667295938
14178342 30 17914057495143499082
1420 369 18413106147809529315
14251740 57 18202566206466816167
14251764 30 17843694266422009190
14863182 85 18337670923287014630
15342816 4 18200600327316203269
15885798 251 18341613694300469665
17349148 13 17846498132519570687
17492 89 18412827997195716423
17818456 19 18269281153758057569
1813 80 18188212004993452006
18186145 218 17603303773842145491
193927 3 18335147461922371099
20281475 54 18342457079985562061
20291156 8 18410009897126817410
20388580 30 18259704480187902686
20626108 58 18187353303639383858
20645477 70 18260829336359787055
20671657 53 17822004277068742308
20775530 9 17980198582816962598
21033648 29 14476972164120932139
21054139 6 17979634859789526884
21250096 35 18342173367088303539
21421861 104 18412545431196813208
21756936 100 12749794509913977058
2255824 54 18114751524586913252
22646028 28 18413951693747003591
23366157 5 17982726674061529505
235170 7 15647057057874883267
23559900 14 17203066122199038397
238 59 16588314868994754362
25222932 49 17767968993203047743
2838139 119 12181287616110070542
3004659 81 18409450288937520927
312423 11 18334588931669573701
351380 3 18335987475747211482
4990 188 15285354037826455401
5104073 3 18201727288512413555
5281201 14 17240759601550096685
573450 72 18131635586847109827
633830 44 17095241436869566469
7164475 11 18335421248971269781
7808743 9 9078241450229135854
7970288 3 18336544898152121650
8988823 20 16916487251488347713
960060 61 17676491648442834455
9709674 26 18334579091814907931
9841814 1 17917716858919863625

> <PUBCHEM_SHAPE_MULTIPOLES>
391.67
9.95
2.53
1.35
9.79
0.12
0.16
-6.21
-0.47
-2.3
-0.04
-0.9
-0.02
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.624

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$