6400963
  -OEChem-05112408523D

 39 42  0     0  0  0  0  0  0999 V2000
   -3.1274    3.6530   -0.3291 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -0.1121    0.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    1.6106    0.3248 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    2.8998   -0.8939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    3.4607   -0.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.3010    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    0.8222   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.0876    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.0443    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.6875   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    0.8770   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -1.3723    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -2.0207    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   -0.1886   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -1.2945    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.1372   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -3.2169    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.7124   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    2.8098   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3479   -4.1218   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -2.6173   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -3.8220   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    3.0530    1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -0.4714    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -1.5604    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.7382   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -2.2307    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -2.1166    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    0.8952   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661   -0.6735    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -0.5895   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -3.4784    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -0.7806    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -5.0618   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -2.3845   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -4.5271   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    3.2556    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    1.9801    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537    3.5730    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6400963

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
15
19
12
10
20
17
21
11
5
3
9
18
16
13
4
6
14
7
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.33
10 0.26
11 -0.15
12 -0.15
13 -0.14
14 -0.14
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 0.72
2 0.05
20 -0.15
21 -0.15
22 -0.15
23 0.23
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.26
5 -0.31
6 -0.15
8 0.11
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 23 hydrophobe
3 3 5 19 cation
5 2 6 7 8 10 rings
6 13 17 18 20 21 22 rings
6 3 4 5 8 10 19 rings
6 6 7 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0061ABC300000002

> <PUBCHEM_MMFF94_ENERGY>
55.5976

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18335428975717278506
10930396 42 16830637641449431304
11014199 57 18051136092148662963
11488393 25 17329724119569085587
11578080 2 17845927549850602608
116883 192 18339922731036747310
12553582 1 18263644137867429314
12597179 24 17986395486290314446
12715332 25 18049155575696562960
12788726 201 18408595981050575954
13004483 165 18338501054260693146
13009979 54 17698748095803619554
13140716 1 17758405449284808336
13583140 156 14835860460319652298
138480 1 16465579362134594159
14790565 3 18194686968777241473
14863182 85 17832158125592308189
15131766 46 15143256492648574238
16087824 20 18408322164897326661
16708801 149 13705914264624600991
17138139 8 17696426838559363869
17539 30 18411975897031821982
19591789 44 18049722910442347553
19930381 70 16609979336718255030
20028762 73 18271243821037088829
20602899 9 17913213057518395578
21197605 99 18263941943053331993
21344244 181 17914061888784449199
21634736 98 17835242624991121662
221357 26 18046327889752432823
221490 88 17398392413127519418
22620623 9 18342190955285329614
23114952 82 17325193521655933975
23419403 2 17345171467327596600
23559900 14 17259328398596677579
238 59 16742801526584871284
23929065 36 18266435751188947048
25147074 1 17967809406865766858
255183 313 18341342088831688113
266924 87 17975980078870959196
352729 6 18047471119319018816
38695281 34 17906447732271034797
4280585 95 18194675106836763974
458136 41 17765717919038128241
46194498 28 17321245140998992223
59554788 248 17539394445344574944
6287921 2 16456570608445246439
6438718 38 18272086072027843335
6669772 16 17910957933347704782
7471813 234 18192427696241811052
81228 2 18262226828365441184

> <PUBCHEM_SHAPE_MULTIPOLES>
457.25
7.06
5.85
1.1
7.47
1.95
-0.11
-1.93
0.61
-8.33
1.81
-0.38
0.19
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.32

> <PUBCHEM_SHAPE_VOLUME>
251.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$