60387158
  -OEChem-04262400283D

 44 45  0     0  0  0  0  0  0999 V2000
    3.0874   -0.3839   -0.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994   -1.7872   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    0.8625   -1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895   -1.6735    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.3994    0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    0.2139    0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    0.6464   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    1.9913   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -0.4832   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    0.5272    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   -1.7322    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    2.8521    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280   -0.7218    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205   -1.8515    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.7898   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410    0.2293    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -0.4407   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -0.0071   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -0.5061    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    1.6083    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    0.2682   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    2.3172    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    1.6472   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351   -2.3871   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596    2.5072   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    1.9096   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902    1.3990    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -2.6221   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    3.0258    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    3.8257    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    2.3740    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290   -0.8148    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -2.8242    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -1.8543   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -0.6272    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    2.1621    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2362   -0.1827   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284   -1.1112    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    1.1671   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    3.3900    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2456    2.2002   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1472   -3.4589   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -2.0128   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0935   -2.2872    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60387158

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
18
66
46
75
22
73
125
5
91
54
63
62
143
134
82
3
43
142
14
97
118
31
100
13
106
51
85
33
2
108
116
132
57
81
129
15
61
6
72
96
102
131
104
114
119
19
135
74
83
80
20
88
24
127
8
122
58
115
11
137
78
120
1
110
124
23
99
41
139
27
10
109
86
111
94
48
70
25
103
29
50
49
69
141
128
16
21
65
9
56
144
59
76
138
37
7
45
71
52
30
53
126
90
44
77
84
38
98
113
64
133
26
36
55
79
28
87
136
95
130
112
17
123
68
34
92
32
67
89
140
121
47
117
105
35
12
107
39
60
101
40
93
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 -0.15
11 -0.15
13 -0.15
14 -0.15
15 0.34
16 0.09
17 0.08
18 0.57
19 0.54
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
36 0.15
37 0.15
38 0.37
39 0.37
4 -0.57
40 0.15
41 0.15
5 -0.43
6 -0.43
7 -0.14
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03996F5600000004

> <PUBCHEM_MMFF94_ENERGY>
77.3528

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.225

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411702105767408415
11089746 13 18334576832540725872
11315181 36 18409730660497915913
11719270 70 17988923336700974422
11724838 91 18272646888084144934
12166972 35 18409169947526818769
12236239 1 18408603660415008719
12516196 113 18273215300555484832
13167372 99 18411703145381998936
13533116 47 17386279897109944466
14251758 9 15719110270813592910
14251764 18 18260267464996921668
15183329 4 18411705361374075304
15348495 7 17895486911370294424
15419008 42 17842841018985044541
17844677 252 18412833503053275817
19489759 90 18411983546764195459
20281389 69 18186804643184938277
20511986 3 18409719651779675323
21130935 74 18411698764652780138
21150785 3 12247670583212083346
21315763 129 18412545409716799056
21315763 28 18411135844273174863
21315764 268 18335136501065962324
23081809 10 18114189643753346638
23402539 116 18409729548001049367
23536379 177 18409730638321511626
23559900 14 18341887541837574377
23569943 247 17169257144767702802
34797466 226 17560532801518137964
4073 2 17968103070521937298
5104073 3 18336274504121430560
5283173 99 18412263909191960913
67856867 119 18338801216487108485
99344 41 18339920424872008914

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
22.23
2.5
0.84
0.31
0.66
0.05
-1.28
-0.87
0.67
-0.11
-0.24
0.01
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.516

> <PUBCHEM_SHAPE_VOLUME>
257.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$