67827152
  -OEChem-04192419013D

 64 67  0     1  0  0  0  0  0999 V2000
    3.3015   -2.2187    1.1692 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -3.6671   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    2.6706    0.5713 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6010    0.0017   -0.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -1.3567    0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    2.9706   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    2.8309    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    1.2534    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    3.6040   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    2.8684    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.6517    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    1.2196   -0.4330 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0695    3.3303    1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809    1.2407   -1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -1.1628    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.0659   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -2.2484    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -0.8978    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.3063   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    1.0678   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -3.4041    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -2.4592    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.8337   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    1.1241   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -3.5078    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    0.1742   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -2.5565    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -1.2893   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362   -1.1933   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321    0.0277   -2.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    2.0353   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    3.6369   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    3.7881    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    2.0111    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.9749    1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    0.7263    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    4.6738    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    3.4957   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    1.8513    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    3.3722    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471    3.7323   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    4.6435    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    2.0336   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    3.3584    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.3766    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    4.0997    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    0.7360   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    2.2712   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    0.7688   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -0.7035   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    1.8376   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -4.2374    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307   -1.5709    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    1.9105   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -4.4114    1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8596    0.2143   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -0.4757    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -0.4106    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360   -2.1757    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -2.0939   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274   -1.1528   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753    0.0895   -3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -0.0203   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    0.9486   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 27  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 57  1  0  0  0  0
  6  9  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 19 50  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 52  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
67827152

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.2
11 0.5
12 0.37
15 0.1
16 0.1
17 0.1
18 0.1
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.54
28 0.3
3 -1.01
4 -0.57
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.37
6 0.5
7 0.5
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 30 hydrophobe
1 4 cation
1 5 donor
5 3 6 7 9 10 rings
6 1 4 15 16 17 18 rings
6 15 17 19 21 22 25 rings
6 16 18 20 23 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
040AF5D000000001

> <PUBCHEM_MMFF94_ENERGY>
131.9674

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18334870428484722220
1100329 8 18340218469763625385
11513181 2 18056759828085010319
11646440 116 18339370785085320995
12156800 1 18196064734261076673
12293681 160 18336264630208128386
12788726 201 18410577288435300978
12954195 1 18341065021161420214
13140716 1 17976555110382241850
14068700 675 18272640269233774925
14251757 5 18409448107094205919
14347329 18 17314762201861867103
14400156 96 15300607858992415371
14464042 87 18409731759281855287
14466204 15 17115786073031837896
14787075 74 18341898489181801340
14790565 3 18262527996051780214
14866123 147 18264213500555293514
14931854 50 18337377276410047767
15420108 30 17830733154385557048
15775530 1 17109888292745064330
16752209 62 18410857646720430178
17138139 8 18126818587587756685
20642791 105 18262222327751268136
20642791 35 18269552900105627001
20775438 99 16832025190821507479
21236236 1 18341055133713882596
23536364 44 18411417315276412487
23559900 14 18195250147043852900
25147074 1 18041847212766167874
283562 15 18335708299163267882
3493558 16 17391082803911940660
392239 28 18272081643980190176
469060 322 17822301171147247317
5171179 24 17988354983225027208
59755656 520 18264502680808269788
6287921 2 17045146290774066897
6438718 38 17917433069398462967
7097593 13 16108681169214330632
7226269 152 18263927799098115670

> <PUBCHEM_SHAPE_MULTIPOLES>
600.42
9.69
5.43
1.67
3.65
0.73
-0.32
-1.43
-4.84
-4.36
2.61
-0.61
0.75
-2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1260.935

> <PUBCHEM_SHAPE_VOLUME>
341

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$