60599848
  -OEChem-04192408173D

 52 54  0     0  0  0  0  0  0999 V2000
    3.3031    0.3572   -1.4255 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    0.0987   -2.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.1012   -1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    1.6185   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -1.1299   -0.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    2.4818    0.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -0.1791    0.8724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    1.2175   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.6017    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.5108   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    2.1882    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    2.2789    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    2.5724    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567    2.6692   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -1.8817   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    1.3037    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829    2.0353    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    2.1808   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -2.3412   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    0.5329    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -2.1575    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -3.0764   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -2.8930    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -3.3523    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -3.5689   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839   -0.0344   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495   -1.4216   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -1.5247    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -2.1882    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163    1.1939   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    2.5856    2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -1.2087   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    3.1003    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    3.7598   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    2.4341   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    2.9957    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915    2.4627    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    2.2923    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909    0.2344    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    1.7901    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688    1.7024    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610   -2.1639   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -1.8092    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -3.9244    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -3.1082    2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    0.5721   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -4.1428   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -4.2225   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -2.7249   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937   -1.9045   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -2.0759    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -3.2710    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 18  2  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 44  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60599848

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
44
41
47
124
112
12
115
98
125
92
46
104
86
103
20
30
68
18
106
42
28
15
85
81
72
119
107
88
100
109
29
67
126
14
118
97
116
91
127
89
77
94
76
113
69
108
96
58
21
11
111
7
101
57
114
32
61
25
75
93
6
84
34
62
79
8
48
122
52
38
53
45
64
99
19
50
102
13
66
73
65
90
120
4
82
5
71
9
80
78
40
31
129
59
33
22
128
39
60
83
3
51
2
70
95
35
110
56
10
105
123
17
117
27
16
54
74
87
23
63
121
43
49
26
37
55
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 1.45
10 -0.15
11 0.12
12 -0.15
13 -0.15
14 0.06
15 0.2
16 0.14
17 0.14
18 0.57
19 -0.15
2 -0.65
20 0.17
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 0.14
26 -0.15
27 -0.15
28 0.16
29 -0.15
3 -0.65
30 0.15
31 0.15
32 0.42
33 0.15
36 0.37
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.76
50 0.15
51 0.15
52 0.15
6 -0.55
7 -0.62
8 -0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
6 15 19 21 22 23 24 rings
6 7 20 26 27 28 29 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
8

> <PUBCHEM_CONFORMER_ID>
039CAE2800000001

> <PUBCHEM_MMFF94_ENERGY>
75.9251

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
12633257 1 18123470484486657243
13122387 1 17617659856690325491
13140716 1 18267293244965497410
13402501 40 18340487862722700739
13583140 156 18200577147473301565
13617811 41 18113617894319953397
16067690 210 15142891428770987815
16114785 44 15758783154569031392
17093844 170 18334573589692769808
17909252 39 17772771381073539254
20764821 26 18265600014502381315
20905425 154 18409733928482880975
22393880 68 18340494369698270589
23559900 14 17910110209903736039
3052486 1 18045785851756761726
392239 28 18269829827318659066
463206 1 18408892828094631371
508706 21 18336830891755369019
5309563 4 18120104020749164139
56638632 33 17683794419848517338
57091435 65 18339070506340861578
6433294 58 18266175033240025107
9896288 288 17268345030263654738

> <PUBCHEM_SHAPE_MULTIPOLES>
568.1
9.27
4.73
1.81
8.49
2.42
-0.24
-0.89
-0.5
0.01
0.82
-1.77
-0.21
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1202.229

> <PUBCHEM_SHAPE_VOLUME>
317.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$