60840
  -OEChem-05052418353D

 44 46  0     0  0  0  0  0  0999 V2000
    1.4741   -1.6417    0.8207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747   -0.0664    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.4497    2.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -0.9855    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    1.0333   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    0.0249   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    0.3908    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    2.5110   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.6786   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.5429    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.7311   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -0.9992    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    0.2937   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -1.0886   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -3.0519    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480   -1.1275   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    1.8309    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    1.6890    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860    0.1608   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    3.2669   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012    2.3316    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -1.6279   -1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -0.9850   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.9829    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    2.8487    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    2.7765   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -2.8036   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.7828   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756   -1.6632   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -3.4634    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -3.1945    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -3.6712    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -1.6571   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047    2.3495    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    2.0896    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    0.6470   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    2.9855   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    4.3455   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    3.0579   -1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    3.2237    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -2.5195   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8335   -1.3751   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -2.0433    2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.0845    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60840

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
35
30
51
64
56
34
63
73
20
9
41
8
38
57
39
53
22
11
70
69
25
42
67
27
21
68
10
26
50
12
61
74
37
48
62
77
47
28
58
66
76
54
49
7
40
71
31
55
29
43
59
3
52
24
75
46
23
45
19
14
72
16
78
5
60
65
17
6
33
13
15
44
32
4
1
2
18
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.52
10 0.18
11 -0.15
12 0.55
13 -0.15
14 -0.15
15 0.37
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.63
21 -0.15
22 -0.15
23 -0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.85
33 0.15
34 0.15
35 0.15
36 0.15
4 0.1
40 0.15
41 0.15
42 0.15
43 0.4
44 0.4
5 -0.14
7 -0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 20 hydrophobe
1 3 donor
4 1 2 3 12 cation
6 4 5 7 11 13 14 rings
6 6 9 10 17 18 21 rings
6 6 9 16 19 22 23 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>
2

> <PUBCHEM_CONFORMER_ID>
0000EDA800000023

> <PUBCHEM_MMFF94_ENERGY>
90.2135

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18060415773061423567
11135609 187 18119244223683219469
11543360 7 18131350816944823698
11725454 13 16009015211911924801
12107183 9 17695636142936497826
12236239 1 18410012092403569477
12363563 72 13973680586188573522
12467345 10 18343581866963287988
12616971 3 18336543807345362339
12670546 177 18413669106104582382
12714826 92 16702296854337384583
12788726 201 18060135406502286171
12969540 114 17167858673282345687
13167823 11 18272089379041872071
13583140 156 17898302610662926241
14251757 5 18201995582034454663
14251764 3 16732693978183698348
14289585 56 18115589223577245958
14528608 73 18334853926640154351
14790565 3 17700987531203441385
14848178 96 18114748239042777740
15842332 3 18195519290715932499
16752209 62 17703493403748371575
18681886 176 18060413604508886662
20554085 129 14201937057506283749
21033648 144 17967532423902439532
21033648 29 16443059504451041212
21591340 35 13993031891821244990
21709351 56 18337389344793382260
21857420 4 15761838551299972870
22950370 63 17988922327583794815
23557571 272 17488725827327431642
23559900 14 17344914005513102719
238 59 18410580599997582410
3004659 81 18201716237018273966
469060 322 15937272117398144347
474 4 18260831522661787920
574716 61 18411414016504314477
6034566 193 17244724577650499956
633830 44 18334861610231125536
67856867 119 18342164588512832360
9981440 41 17979068611834316688

> <PUBCHEM_SHAPE_MULTIPOLES>
458.39
11.12
3.06
1.5
0.46
1
-0.1
1.56
5.06
-2.12
-0.29
0.67
-0.37
-2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.444

> <PUBCHEM_SHAPE_VOLUME>
246.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$