131751519
  -OEChem-09042105543D

 67 68  0     1  0  0  0  0  0999 V2000
   -2.8626    1.3130    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    0.3640    0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -0.8633   -1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    2.5942   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.4896   -1.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.9767    0.7114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1533   -2.3366   -0.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3979   -0.4570    1.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1655   -1.6778    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    0.1334   -0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0321   -0.1584    0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0439   -3.8516   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    0.2100    1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.2517    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -0.9810   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -4.4400    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -4.1726   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -3.3646    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    1.0393    2.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971   -3.4753   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331    2.4960   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.6438   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    3.6527    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    1.1568    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157    3.7353    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402    1.0055   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    4.5198   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    1.4914    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    0.2600   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    4.4512   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786    0.4506    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -2.4766    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -1.9516   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -0.3332    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -1.9028   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -2.0418    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    0.2627   -1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    0.2494   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -4.3198   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -4.0913    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -5.5281    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -4.2927    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125   -3.9519   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -3.6333   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -5.2436   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -4.2418    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    1.5215    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    1.2646    2.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -2.7376    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943   -4.4628   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8409   -3.3895   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.6587    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    2.8791    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    3.7407    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    4.6471    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    5.3754   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    2.3964    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6365    1.7904   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    0.9331   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -0.6025   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -0.1473   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    4.6836   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945    3.4702   -2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    5.1967   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5047    0.8447    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252   -0.4615    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.1788    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751519

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
10 0.34
11 0.42
13 -0.28
14 -0.12
15 0.49
18 -0.29
19 -0.3
2 -0.43
20 0.14
21 0.71
22 0.71
23 -0.12
24 -0.14
25 0.14
26 -0.28
27 -0.29
28 0.14
29 0.14
3 -0.57
30 0.14
4 -0.57
46 0.15
47 0.15
48 0.15
5 -0.57
52 0.15
56 0.15
6 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 20 hydrophobe
1 25 hydrophobe
1 29 hydrophobe
1 3 acceptor
1 30 hydrophobe
1 31 hydrophobe
1 4 acceptor
1 5 acceptor
3 12 16 17 hydrophobe
5 6 8 10 14 15 rings
6 6 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
5

> <PUBCHEM_CONFORMER_ID>
07DA5E5F00000001

> <PUBCHEM_MMFF94_ENERGY>
75.729

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.98

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18271253716362677649
102385 1 18266741277566199027
10411042 1 18049441745173326371
10930396 42 17909802647701566400
12107183 9 18045208346686617690
12422481 6 17604996893258825300
12788726 201 18261383511558126651
13140716 1 18268416005894877219
14294032 229 18409455752358039193
14713325 29 18410019844503203323
14955137 171 17903930194694758771
15064981 113 18411419510511096916
15324884 4 17839156852316137187
15439362 3 17977943480304678260
16087824 20 18409729565977535709
16988056 13 16316101860072092636
19958102 18 18413111676001982974
20600515 1 17767994247325664087
22122407 14 15574433236859911340
22393880 68 18198356074050181566
23559900 14 17843123873363441104
249057 25 17822291319209837924
266924 87 18411415107669113759
283562 15 18411982490033734491
469060 322 18193018082404296963
5283173 99 18343304778008178568
6677587 24 16017698953370591133
9981440 41 18335144154828825306

> <PUBCHEM_SHAPE_MULTIPOLES>
608.62
12.15
6.71
1.54
27.89
0.12
0.05
7.16
-0.96
-10.41
-1.31
0.11
0.9
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1251.706

> <PUBCHEM_SHAPE_VOLUME>
349.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$