24839550
  -OEChem-04192418403D

 38 39  0     0  0  0  0  0  0999 V2000
    2.5282   -0.0359   -0.1126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412    1.7088   -0.8584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    0.1560   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    0.3262    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.5479   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.2144   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145    0.5365   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    1.7249   -1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979   -1.4890   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    0.6093    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.4750    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    0.0879    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -1.9366    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -1.1656    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.9265   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.0537    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -2.5731   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    3.0648    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    0.7599   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.8807   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    1.3815    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -0.2429    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426    2.5730   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.8546    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -2.0025   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    0.1532    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    0.4789    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    2.4500   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -2.0888    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4054    0.6874    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -2.9081    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883   -1.5436    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -1.7069   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    2.2861   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -2.8187    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -2.8658   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    2.8892    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    4.0910    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24839550

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
80
95
61
35
28
19
66
73
52
74
41
31
51
33
7
101
14
5
91
38
13
87
77
43
32
37
65
42
6
75
16
71
76
92
72
46
26
45
3
62
10
82
8
25
97
94
59
68
36
56
29
44
47
22
88
9
84
69
63
11
27
2
89
78
40
99
79
30
57
81
17
55
48
67
85
39
12
64
18
90
93
60
4
23
96
54
58
100
15
49
83
53
70
98
86
24
20
21
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.81
10 0.41
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.29
16 -0.29
17 -0.3
18 -0.3
2 0.03
23 0.15
28 0.27
29 0.15
3 0.18
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.27
5 -0.18
7 -0.15
8 -0.3
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 17 hydrophobe
1 18 hydrophobe
1 2 cation
1 2 donor
5 2 5 6 7 8 rings
6 6 7 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
017B057E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.9086

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18193275428682792516
1100329 8 16465017511624293666
11132069 177 18040714801166190737
11370993 144 18341620299944392393
11405975 8 18411419466664734680
11552529 35 17773316953225237791
12507560 40 18410854356348077124
12553582 1 16732987526677286375
12633257 1 17917443007441758451
12892183 10 18270974564925544977
13533116 47 18341897402675940027
13544592 145 18335138639985360599
13583140 156 18341324548274804884
13911882 115 18190471630522504242
14178342 30 17531511114535128896
14289901 80 18130498734072055353
14866123 147 16468400713673344066
15420108 30 15595030705757696994
15880784 105 18201441406630633899
17804303 29 18262243218087236431
17913733 40 18058722654425238656
1813 80 16732985370682812599
18785283 64 18338230583527979192
20645477 70 18131061602706117022
20681677 274 18411700976217396450
20681677 76 18411408514482383612
20693207 138 18334861584704006230
21041028 32 18059575716355533584
21065198 57 18411699867883699337
21065199 12 18410009970167719761
21065201 7 17749104465582062184
221490 88 18410577267192397418
22943178 12 18335412461388482620
23175994 123 18129665167056631166
23402539 116 11311188981345432263
23557571 272 18040431122470778884
23559900 14 18259985963670249780
458136 41 18198061585391174192
49207404 50 18338510962660229984
5104073 3 18408887321735639713
6049 1 18335416842418765380
621550 34 18266737072565732960
6442390 28 17908424998302504936
7495541 125 18410297987023291430
9709674 26 18408598179978554415

> <PUBCHEM_SHAPE_MULTIPOLES>
360.47
10.42
2.88
1.19
1.73
0.47
0
-3.27
2.2
3.81
0.52
-0.17
0.34
2.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.925

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$