70519577
  -OEChem-04252406493D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.9969    0.2104   -0.1426 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -0.0894    0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -1.4007    0.4953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    0.8267    0.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1483    1.0805    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -1.1183    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    0.4732   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405   -1.7975   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -0.9279    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    2.2205   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    2.9849    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -0.4991   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -0.6559    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534   -1.3074   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    0.9389    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    2.0393   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.2777    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -1.0476    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -1.7956    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    1.1158   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.4280   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -2.0019   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788   -2.7646    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.8653    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.3839   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    2.1445   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.8860   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    2.4806   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    3.9882   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    3.0913    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4153   -0.1947   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.4923    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -1.8269   -1.5617 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  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70519577

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
17
14
26
37
28
22
30
35
21
16
7
31
40
39
19
18
32
27
5
29
4
38
34
10
41
6
13
20
11
23
3
25
8
33
15
9
12
2
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.81
12 -0.3
13 0.04
14 0.08
2 0.05
3 -0.57
31 0.15
32 0.15
33 0.15
4 0.53
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 11 hydrophobe
3 2 3 13 cation
5 2 3 12 13 14 rings
6 1 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
04340B1900000001

> <PUBCHEM_MMFF94_ENERGY>
14.2776

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979917442815513132
10130415 120 18261675882908707355
10465860 71 18339941336871880166
11578080 2 17169802567196867844
12932764 1 17894627063407559889
13296908 3 18411980256286685019
13380535 21 18120948453715069593
13380535 76 17903349647669066073
14648413 74 18338236080284219329
15375462 189 18041565736712940442
15442244 35 18411983542221620129
16945 1 18411702045864667571
17990270 104 18341051920840942294
18186145 218 18041272253714525543
20201158 50 18271807886943684615
20233049 118 18041832896706155989
20645477 70 18267297815349244823
20671657 53 18411703170718844209
20711985 344 17981620259988057664
20871998 22 18341613685626015512
20871999 31 18336838480561336398
21501502 16 18269274737060365261
21524375 3 17548698938135990552
22213442 358 18412266146737513956
232386 152 18334292059061046622
23402539 116 18198328564167289926
23552423 10 18190462860177881037
23557571 272 18128538159596910676
23559900 14 18267579097226428778
2748010 2 18262513822870855925
5902787 121 18408316692159159506
7364860 26 18269838786109040256
74978 22 18409731785441737411
81228 2 18054236427323622408
81539 233 18046904067761825372

> <PUBCHEM_SHAPE_MULTIPOLES>
273.17
5.66
2.49
0.9
2.55
1.82
0.05
-2.47
0.26
-1.18
-0.04
-0.49
-0.18
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.507

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$