4727493
  -OEChem-05072413103D

 37 38  0     0  0  0  0  0  0999 V2000
   -1.5424    0.2473   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -0.5493   -0.2834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.5315    0.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032   -0.1035   -0.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    1.1696    0.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -0.3888   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    0.0392   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595    0.8409    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    1.2699    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    0.6095   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -0.1299    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171   -1.9045   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941    0.3836    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    1.0103   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    0.2709    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.4543    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729   -1.9135   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -2.8374    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -0.1723   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.6150    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    2.1501   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    0.7483   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -0.5721    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -2.2096    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483   -2.1980   -0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -2.4703   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    1.4644    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.1132    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    0.1696    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.4513   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    0.1316    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.6720   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -2.2378   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -1.9449   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -2.5363    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -3.8655    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295   -2.8255    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4727493

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.85
10 -0.15
11 -0.15
14 -0.15
15 -0.15
16 0.27
17 0.26
2 0.31
22 0.15
23 0.15
3 -0.34
30 0.15
31 0.15
32 0.4
4 -0.42
6 0.14
7 -0.14
8 -0.14
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
3 6 12 13 hydrophobe
4 1 2 3 16 cation
5 2 3 4 5 16 rings
6 7 8 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
004822C500000002

> <PUBCHEM_MMFF94_ENERGY>
31.2659

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18409450314686725675
11045977 3 17846775235124654360
11287383 113 18272367599066615384
11405975 8 18273218629202833097
11796584 16 18272373031957755566
12236239 1 18114183020850751584
12507557 5 12391509785163609379
12555020 224 18410002244265424519
12596602 18 12823286897083574182
12616971 3 17458348550203161004
12916748 109 9151168779138413972
13167823 11 18334296487019088166
14252887 29 15482398577718797244
14386348 63 17418097623964191773
15209294 21 11240007749656731826
15537594 2 17676485029977320339
15788980 27 18334299764131869488
17834072 33 18335704974816382804
18186145 218 16009030630623282984
18915474 69 18260550073233114286
200 152 17385723582337799212
20279233 1 16988567909353098613
20645477 70 16878235207730235480
20681677 155 18408603639193159313
220451 1 18410583864135381660
221490 88 18265057022903327200
22485316 2 18341894086903139104
23402539 116 17385721391893746924
23402655 69 16877933910936258445
23557571 272 17988083292479332456
23559900 14 18342730853606331168
26918003 58 16988561303513964673
29717793 49 18261110755349001021
3004659 81 18337675218344455630
351380 3 17967250883978986226
4214541 1 18412262830996640929
4340502 62 18202272603630875250
465052 167 17274823537347178750
4921388 177 17386013922332789563
5104073 3 18201159943963423113
559249 180 18410290273019252695
633830 44 16588029038583738029
67856867 119 18263364857835473116
7062679 117 18409731789699716454
7495541 125 17989202685900624680

> <PUBCHEM_SHAPE_MULTIPOLES>
345.53
13.06
1.95
1
1.36
1.55
0.03
3.38
0
-2.01
-0.05
0.64
-0.06
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.769

> <PUBCHEM_SHAPE_VOLUME>
197.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$