10673568
  -OEChem-08092309073D

 80 82  0     1  0  0  0  0  0999 V2000
   -8.5662    1.2653   -0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -0.9677    0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176    2.6164    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3567   -1.6128   -1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.6889   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -2.3292   -0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366    1.2610    0.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8158    1.7193   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -1.4926    0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867    0.9112    0.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4082   -0.4945    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913    1.3801    0.6689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2169    1.8968    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2956   -1.4543    0.3204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6711    0.3159    0.2315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5055   -2.8228    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    0.6173    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    0.8939   -1.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4346    0.4224   -1.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7130   -0.2948   -1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -1.5675   -1.0236 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0705   -1.8437   -0.7304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2286    0.7639   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    1.5052   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3461   -2.4939   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.5783   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    1.0593    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086    1.1726   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -3.0156    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668    1.2019    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   -1.8830    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617   -1.6980    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152   -0.8895    1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714   -0.1312    0.6505 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4505   -0.4782    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    2.0757   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300    3.5020    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4956   -0.4946    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3726   -0.8131    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6257    1.5423    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0408    2.9531    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2268    1.5807    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570    0.2569   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3829   -3.3336    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6341   -2.7224    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6374   -3.4788    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    0.7095    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8797    3.3182    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    1.6399   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    0.0895   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.5255   -2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -0.0096   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -2.4087   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -2.0842   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    0.6579   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    1.6761    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    2.4511   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -2.2786   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209   -3.5373   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2781   -2.3693   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    2.5587    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    1.7478   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.9977    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    1.0537   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -2.7949    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -3.2156    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -3.9237   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -1.1125    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    1.3687    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    2.0481    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603    0.2920    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742   -2.1883    2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991   -0.7494    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5121   -0.3515   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879   -0.2101    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    0.0845   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5980   -1.5463    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    3.6246    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849    4.1490   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    3.7921    0.8688 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 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 48  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6 31  2  0  0  0  0
  7 34  1  0  0  0  0
  7 36  1  0  0  0  0
  8 36  2  0  0  0  0
  9 21  1  0  0  0  0
  9 31  1  0  0  0  0
  9 68  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 23  2  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 18 49  1  0  0  0  0
 19 24  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 29  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 33 73  1  0  0  0  0
 34 35  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 37  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10673568

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.3
10 -0.04
11 0.09
12 0.38
13 -0.05
14 0.56
15 0.42
17 -0.29
19 0.28
2 -0.56
21 0.3
22 0.28
23 -0.15
24 0.14
25 0.28
27 -0.14
28 -0.29
3 -0.68
30 0.14
31 0.62
32 -0.14
33 -0.29
34 0.42
36 0.66
37 0.06
4 -0.56
41 0.1
42 0.1
47 0.15
48 0.4
5 -0.56
55 0.15
6 -0.57
64 0.15
68 0.37
7 -0.43
72 0.15
73 0.15
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 donor
6 2 10 11 12 14 15 rings
6 5 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00A2DDA000000001

> <PUBCHEM_MMFF94_ENERGY>
81.631

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.942

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17060053722831714327
10391435 84 18342455920582184639
10670039 82 13118278153888256247
11966995 178 18343590655695931756
12373685 5 18040721406461992722
12539747 91 16226037916624776332
12664476 115 11818995176308807779
13811026 1 18333454252511649915
14856354 85 11603122586977302177
15183329 4 13623530156557491575
15728490 51 18201998828459952878
15840311 113 18334860533392041044
21792938 703 17677054680638990571
22149856 69 18130782353118694094
3418910 222 17561091293211656601
4173938 306 16009020709665496066
437795 163 18341613754129584762
4625314 4 18341332193685836882
4874694 18 18341891871391143743
59682541 35 18131627881211674354
6126387 218 18335701612031089345
99344 41 18335422340251516115

> <PUBCHEM_SHAPE_MULTIPOLES>
709.51
35.85
3.22
1.41
14.41
0.35
-0.05
-3.93
6.44
-1.08
-0.04
-0.96
0.32
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1444.448

> <PUBCHEM_SHAPE_VOLUME>
408.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
