60336500
  -OEChem-04182401123D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.0362   -2.1436    0.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    2.4993   -1.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248    0.6216   -0.1681 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6162    1.9574    1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.6532   -0.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    1.3194    0.5140 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7422   -0.3891    0.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8957   -0.9356    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    0.1536    2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    0.7644    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229    0.7479   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571    1.5595    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -1.5500   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    1.5992   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -2.1548   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -3.1384   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    1.5268   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -3.1865   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -3.9279    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.7574   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    2.2276    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187   -3.1985    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.6888   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    2.1589    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    1.3894    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    0.0871    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -1.6132    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -1.5547    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9871    0.9361    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -0.3013    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906   -0.0297    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    1.4310    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270   -0.2563   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    1.2537   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    2.4541    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    1.9097   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440   -1.8891   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246   -3.8772   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -4.1849    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -4.8761   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    0.2158   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    2.8293    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -2.9526   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -3.8292    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.2643    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942    0.0799   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    2.7175    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
60336500

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
52
71
79
11
105
98
42
60
6
53
70
34
73
86
57
104
7
106
92
12
80
58
99
87
89
90
97
95
4
51
67
31
40
50
28
59
93
109
35
55
17
24
81
91
43
21
30
77
33
101
41
54
66
63
61
102
72
25
29
37
2
76
47
74
49
27
46
88
13
10
64
69
48
20
26
85
94
68
56
84
36
3
22
100
16
65
75
45
18
14
96
103
19
8
83
108
32
62
39
44
15
82
23
9
38
107
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.28
11 0.3
13 -0.04
14 0.54
15 -0.15
16 -0.04
17 0.09
18 -0.15
19 0.18
2 -0.57
20 -0.15
21 -0.15
23 -0.15
24 -0.15
25 0.13
3 -0.52
37 0.15
38 0.15
4 -0.52
41 0.15
42 0.15
46 0.15
47 0.15
5 -0.66
6 0.91
7 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 3 anion
1 4 acceptor
5 1 13 15 16 18 rings
6 17 20 21 23 24 25 rings
7 5 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0398A97400000001

> <PUBCHEM_MMFF94_ENERGY>
52.8441

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18130514131540478257
11578080 2 14115813251367049417
12035759 4 18127391549189390999
12166972 35 12391520788980682576
12422481 6 18116131325996769642
12592029 89 18409740573050359371
12633257 1 18270676605801659408
12788726 201 17548990304327282495
12839892 36 18191603049763262603
13004483 165 17121689316506514335
13140716 1 18265624366983254197
14022349 108 18339364050360004267
15420108 30 18201444653625766623
1813 80 12035726475247207353
20600515 1 18199761395465262708
20905425 154 18190191083042471055
21421861 104 17983873176382840681
21731228 192 18341058526585130515
22182313 1 17823137814076602437
23419403 2 17826504475282585527
23558518 356 17910953874402714285
23559900 14 17460893795194472503
23728640 28 18192140714679436674
3027735 51 18052511533908146950
3298306 158 18336261254395202804
465052 167 17170698824113607097
5265222 85 18262811773917302940
58807428 26 18410575119112650658
5895379 119 15762210873836949913
81228 2 17405720649625882319
9862522 239 18262503866814955965

> <PUBCHEM_SHAPE_MULTIPOLES>
481.05
7.68
4.32
1.59
0.07
4.22
-0.05
-4.4
-3.48
3.66
0.14
-0.83
-0.21
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.912

> <PUBCHEM_SHAPE_VOLUME>
268.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$