70634767
  -OEChem-04262416223D

 55 55  0     1  0  0  0  0  0999 V2000
   -0.7348   -1.5920    1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -1.3806   -1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    2.0053    0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -2.5003   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -2.2328   -0.2937 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0513   -2.2570    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312   -2.1752    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055   -0.9043    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -3.4611   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494   -1.6668    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    0.1217   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    1.3197   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561   -1.1287    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.2342    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    1.2193    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.6780    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -2.0477    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    2.2979   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    1.7835    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543    1.9788    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -1.6039   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -0.2410   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    3.3108   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    4.0042   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    4.2380    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.3543   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -2.6110   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -2.9919    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -3.1647    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -1.4841    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645   -1.0520    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -0.5613    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -4.3870   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -3.4478   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -3.5001   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648   -0.1576   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    1.8577    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    0.7189    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -3.1087    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    1.9274   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    3.2520   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    2.4750   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.6154    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    0.9932    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    2.1376    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    1.3613   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656    0.0967   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    4.5605   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    4.7024   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    3.2898   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    4.7578    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    4.9957    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965    3.7686    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    2.1220   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -3.3962   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 54  1  0  0  0  0
  4 21  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 12  2  0  0  0  0
 11 36  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70634767

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.23
10 0.66
11 -0.29
12 -0.28
13 0.08
14 -0.14
15 0.28
16 0.08
17 -0.15
18 0.14
19 0.14
2 -0.57
20 -0.29
21 0.08
22 -0.15
23 -0.28
24 0.14
25 0.14
3 -0.53
36 0.15
39 0.15
4 -0.53
46 0.15
47 0.15
54 0.45
55 0.45
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 donor
1 9 hydrophobe
3 12 18 19 hydrophobe
3 23 24 25 hydrophobe
5 5 6 7 8 11 hydrophobe
6 13 14 16 17 21 22 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>
9

> <PUBCHEM_CONFORMER_ID>
0435CD0F00000006

> <PUBCHEM_MMFF94_ENERGY>
50.3696

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337117860174488756
10670039 82 18337966623474998012
11135609 187 18120655992180932425
11513181 2 18272098136834032878
11578080 2 17459731654158018327
12403260 363 18335415708858765570
13140716 1 18336558109829389027
14251764 38 18336548235477853692
14790565 3 17908709423896167049
15961568 22 18409168814372098116
19930381 70 18338231682258852696
20715895 44 18046054965670323861
20775438 99 17690797269767434901
20905425 154 18342181020778118812
21623110 236 18410862053203797729
22113638 7 18050564338055188148
23227448 37 18196087738079539237
23558518 356 18191873327316626872
23559900 14 18057318379918040690
338550 245 18118975693558382716
463206 1 18266741474812324183
474 4 18187364367876519618
508706 21 18121218667419308036
57527585 103 17678206899487945659
9709674 26 18339086973503995690

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
9.76
5.21
1.12
1.93
3.81
-0.12
-3.28
-1.05
0.44
-1.1
0.45
0.14
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.656

> <PUBCHEM_SHAPE_VOLUME>
287.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$