6833
  -OEChem-04262405253D

 40 41  0     1  0  0  0  0  0999 V2000
   -3.1973   -0.0535    1.0835 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -2.3733   -1.3174 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    1.3128   -0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.5532   -0.9520 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8563    0.9598   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    1.0643    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    0.9189   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.8323   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    0.1155   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -0.5085   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    1.8852    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    0.6493   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -1.2708   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    1.6843   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -1.8349    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    1.9187   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -3.2364    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568    1.0444    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -3.6613   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -0.5206   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    1.2006   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290    1.5772    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    1.4130    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.0100    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    1.9744   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    1.9046   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    0.3142   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    0.4735   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -0.8004    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -1.1971   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -0.7028   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    1.4823    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    2.9326    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.8753    3.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    2.2589   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -1.2974    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    2.6878   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -3.8993    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977    0.9973    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -4.6665   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6833

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
12 -0.01
13 -0.01
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.11
19 -0.11
2 -0.08
25 0.15
3 -0.81
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.41
40 0.15
5 0.27
6 0.27
7 -0.29
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
5 1 12 14 16 18 rings
5 2 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00001AB100000001

> <PUBCHEM_MMFF94_ENERGY>
42.8356

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18410017615272706067
11578080 2 17626691614505041176
121448 382 18126540514203902215
12500047 106 18341047527569537328
12507560 18 18131072585127208296
12532896 13 18342167916632380063
12553582 1 17182792497977896034
12592029 89 18261961725867327267
12633257 1 18050530137399623920
12788726 201 17830729120836662387
12839892 36 18187650232372889843
13538477 17 17534354614770805364
13681431 1 17692815882937632647
14178342 30 18047458200574207810
14251764 3 18273502268716297665
14468879 13 16411504757626481456
14955137 171 18055348029115973210
15295992 7 18131355245061374696
15309172 13 18335709346897859181
15906896 17 18117851116348259103
16752209 62 18190180276968115959
16945 1 18119542182501019935
1813 80 8430313593102533193
18186145 218 17988372511181493469
20600515 1 16457928436274109298
20645476 183 17824005487020824252
20681677 155 18335424608236484100
20832881 197 17985836925988550462
20905425 154 17759527668373010134
21033648 29 18340192042698542872
21524375 3 18413111649741477463
21731228 192 18408889550702359315
22956985 138 17824261506043896275
23419403 2 17474730096478332667
23558518 356 18126270080997220220
23559900 14 17897730856068388541
23598291 2 17096659883719646140
23728640 28 18263646323973997842
427121 178 18413112753426707897
465052 167 17023198119033866465
495365 180 18122891046222787053
5265222 85 18264509415506796822
59755656 215 17971194729573093917
6138700 20 18048605824494971878
633830 44 17917705795147652761
7364860 26 18123190095941681823
81228 2 17906158900015151147
81539 233 18188777137080254111
84936 182 18055918693152093377
84936 31 18054776291954480023
9862522 239 18042384894593270861

> <PUBCHEM_SHAPE_MULTIPOLES>
393.73
6.83
3.37
1.73
1.26
3.99
-0.01
-5.68
1.16
0.46
0.38
-1.19
-0.48
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.258

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$