5312416
  -OEChem-09042107133D

 48 47  0     0  0  0  0  0  0999 V2000
   -8.6848    1.2748   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9990   -0.8902   -0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -1.0220    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.3878    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    0.0462    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -1.4133    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.5834    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400   -0.7746    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    0.4857    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -1.8010    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537   -0.1460    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -1.1603    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716    0.8965    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349   -0.3266   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7442    0.2955   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9193    0.9595   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0783    1.8709    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8569    2.6760    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -1.6958    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -1.6303   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.3039   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.2115    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    0.7297   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    0.6439    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -2.0245   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509   -2.0941    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -1.1963   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -1.2526    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.1357    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -0.1205   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052    1.0853    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    1.1671   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -2.4357    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -2.4603   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082   -0.8496    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114   -0.7354   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -0.5809    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -1.9678    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083    1.6118   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3594    1.4374    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735   -0.8389   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285    1.4107   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898    2.5725   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405    1.3004    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    2.0165    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    3.3279    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    3.3026   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5876    0.9136   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 48  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312416

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
12 0.14
13 0.06
14 -0.29
15 0.66
16 -0.29
17 0.14
2 -0.57
41 0.15
42 0.15
48 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00510FA000000001

> <PUBCHEM_MMFF94_ENERGY>
1.811

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 18059861666450744800
10666366 153 10159711187314443242
11211813 74 18411696590877127665
11315181 36 18341615902804937257
11638347 137 15285353999488228912
125118 31 18186522072986351020
13533116 47 17095797716965774218
13617811 41 15841557375115357888
14142895 15 18338517550918334215
14170010 4 18113621196690387188
14251757 52 18409727370210154120
14251764 18 18334576841441760423
14251764 46 17748829587865399154
14428016 248 18130795534542157049
14598715 104 17386272230261187189
16120349 18 18410569600032351812
195137 175 18272657814375717529
20281389 69 18114178610072027140
20397935 70 11386359341075012656
20554085 129 16732698363603907560
20621476 38 9655585106274785932
21150785 3 17846500335210201695
21315763 28 18339360764947328282
22224240 67 17095525089046783875
23521765 1 18341611482661512899
246663 6 13686297976335336487
28498 318 10519988153776881395
328311 84 12391511983965208119
34797466 226 18059862749045890030
444735 82 18187087269382021204
5758199 1 17894912915030084459
59521099 67 17346598570267643136
59682541 35 17894918434352891787
59682541 52 16558755624738297664
67123 10 18408041815117404511
8209 1 18410011005418498171

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
29.67
1.94
0.77
35.64
0.93
0.08
11.45
4.26
-4.36
-0.33
-0.9
0.08
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.604

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$