60156650
  -OEChem-05102410343D

 46 47  0     1  0  0  0  0  0999 V2000
   -2.0152    2.2265   -0.0597 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    1.1256   -1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.8031    1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178    2.7388   -1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    3.0084    0.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -0.5764    0.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    1.7467    0.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -0.1963   -0.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9033   -0.9293   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    0.8564    0.9549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0564   -0.3529   -1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    1.2556    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.7205    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    1.2410    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -1.6002    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -1.8129   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -1.1749    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    0.6692   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.1995    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.0914   -1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134   -1.7914   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -1.0307    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -1.3217   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992   -3.1069   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.6373    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -0.6901   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -2.0115   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    1.0403    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    0.1157   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199    0.1614   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    1.9449   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.7805    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -2.3368   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344   -1.8915   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -2.3362   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    1.8557    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.5838    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -0.6147    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.0654    3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351    0.7713    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    0.2535   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9655   -1.3862    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.9050   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -3.5865    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -3.7968   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -2.9697   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60156650

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
22
142
104
44
97
56
113
147
124
111
93
19
63
129
162
45
125
136
102
37
164
121
161
169
49
89
165
119
132
156
155
108
21
3
48
143
95
152
94
76
103
36
133
100
58
5
86
145
137
117
168
148
14
105
79
73
123
35
9
65
107
118
112
126
163
84
55
160
77
144
51
66
167
59
52
18
54
11
115
146
6
60
57
140
24
110
149
30
78
157
98
90
71
159
96
87
28
122
151
166
134
130
153
106
38
16
154
141
46
7
26
62
40
8
88
150
70
128
29
135
68
12
72
85
27
81
33
64
32
74
158
41
75
82
80
50
99
91
109
23
120
83
25
34
116
15
67
101
2
138
114
17
47
53
139
92
43
4
69
20
61
31
131
39
42
10
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 0.5
12 -0.29
13 -0.29
14 0.75
15 0.57
17 0.06
18 -0.01
19 -0.15
2 -0.57
20 -0.15
21 -0.14
22 -0.15
23 -0.15
24 0.14
3 -0.57
31 0.15
32 0.15
36 0.42
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.65
6 -0.66
7 -0.79
8 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 18 19 20 21 22 23 rings
6 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0395EAEA00000001

> <PUBCHEM_MMFF94_ENERGY>
33.298

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261939826156184191
108634 29 18116996800319525874
11370993 70 10809333447377284373
11552529 35 17632574972502371033
11961588 58 17168717469858696844
12553582 1 18335409197640384827
12596599 1 18343584053571237251
12633257 1 14476404910626370543
12788726 201 18200014150686306769
12969540 114 16443643362785170812
13224815 77 18041271089092748632
13911987 19 16226342476961154742
14251751 93 18271243828846126198
14251757 17 17559407859410212230
14251764 30 18059580238471072663
14787075 74 18193552491968226632
15537594 2 18260831497245470859
17349148 13 17530960285306419392
17909252 39 18130515218763426198
20291156 8 18339916121572455087
221490 88 18202565077517768300
22393880 68 18335415717189990340
22907989 373 17679051354762468228
23379529 103 18129951177498357318
23559900 14 18272643541434813297
2871803 45 18334847346760896981
3737641 26 18411144610359883571
463206 1 18047464814898339483
5104073 3 17917427601789207096
57527585 21 16009321893840869007
7970288 3 17985825067537153663

> <PUBCHEM_SHAPE_MULTIPOLES>
464.32
10.61
3.17
1.78
2.85
0.27
0.41
-6.06
-4.32
-2.33
-0.1
0.67
-0.77
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.305

> <PUBCHEM_SHAPE_VOLUME>
268.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$