448457
  -OEChem-06042102423D

 57 57  0     1  0  0  0  0  0999 V2000
   -4.3490   -0.4022    1.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385    2.4061   -1.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    4.4925   -0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.5277   -2.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -1.0917   -2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -0.4110    0.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2324    1.1216    0.2900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7651   -0.7430    0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3777    0.1459   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    1.3592   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -0.8956    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    1.6343   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -2.3762    1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    2.5867    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    3.1023   -0.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2804    2.9670    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -3.2908    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.5375    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -2.9590    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    1.3833    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -3.6625   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -0.0266    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -3.3443   -1.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393   -0.1281    2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -1.8779   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.8785   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    1.6112    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -1.8036    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -0.3116   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095    0.4336   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -0.5349    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700   -0.4104    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    1.2062   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -2.7343    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952   -0.6204    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    3.0266    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    2.6066   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    3.6301   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    3.3290    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -4.3328    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    1.2248   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    0.8515    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686   -1.8820    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -3.2693    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    1.6532    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    2.0981    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -3.3802   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -4.7484   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    4.5782   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -0.7501    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -0.2958    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -3.9055   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -3.6610   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317    0.5631    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567    0.1053    3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -1.1432    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.5808   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 49  1  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  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
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448457

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.45
11 0.14
12 -0.29
13 -0.29
14 -0.29
15 0.42
17 -0.29
19 0.14
2 -0.57
23 0.06
25 0.66
3 -0.68
33 0.15
34 0.15
35 0.4
36 0.15
4 -0.65
40 0.15
49 0.4
5 -0.57
57 0.5
7 0.2
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 16 18 20 22 hydrophobe
4 17 19 21 23 hydrophobe
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0006D7C900000001

> <PUBCHEM_MMFF94_ENERGY>
21.1399

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.956

> <PUBCHEM_SHAPE_FINGERPRINT>
12539773 59 16398067780684698322
12633257 1 18335990873171344304
13402501 40 18340771447219404542
17921350 177 18192161601527370700
17974551 9 17532373265169715130
20531524 4 18337124362528056878
20600515 1 17894914010041023068
20642791 35 17762049939884915793
23559900 14 18120386358354580894
238918 7 18272360946146299930
532947 4 18265325123800381265

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
8.38
5.31
2.25
4.73
0
0.62
-2.61
-4.34
1.52
1.83
1.42
2.03
2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.722

> <PUBCHEM_SHAPE_VOLUME>
291.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
