3504251
  -OEChem-09042108483D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.0155    2.2720   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    2.1708    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    0.2028   -0.4243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0349    0.9766    0.0259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2238   -1.1874    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.2438   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -1.9685   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.9511   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    1.1726    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341   -1.1647   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.9739   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    0.1735    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102   -1.9555   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    0.2351   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -0.6727   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -1.3784   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -1.0452    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    0.1170   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -1.1299    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -1.7909   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.7510    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    0.1028   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -2.8728    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -2.2959   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.9346    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    1.5441    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    0.2577    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    1.1378    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    1.9751   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    0.7363    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    2.1569   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075   -2.5433   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8935   -1.3131    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -2.6402    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.4648   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865   -2.4604   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -1.0565   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620   -1.1677   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.7158    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -0.6304    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123   -2.1357    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3504251

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.28
11 0.14
12 -0.14
13 0.14
14 -0.29
15 -0.28
16 0.14
17 0.14
2 -0.57
3 0.06
30 0.15
31 0.4
35 0.15
4 0.28
7 0.14
8 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
3 15 16 17 hydrophobe
6 3 5 7 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0035787B00000004

> <PUBCHEM_MMFF94_ENERGY>
32.0804

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261107448224117802
10465860 250 17917712404758988176
11046707 91 18410293597154926772
11458722 379 18333733511428134730
12032990 46 18411983589154874525
12596602 18 14476955709690297126
12916754 54 18410296904401466876
13167823 11 18334858316444981158
13288520 33 18410014325148305526
13551218 46 18342179964095390447
13675066 3 17846774096858178356
13690532 89 18336547213433801855
13862211 1 18341612668083302655
13955234 65 17764876088579589993
1420 369 18410855477651299118
14251731 8 18408322163873537638
14251752 14 17968084314657990991
14576447 43 18113335302466602802
15042514 8 18411142403105012713
15196674 1 18410576214244804636
17804303 29 18342738546135013265
17834072 33 18335146397545604044
1798214 20 18113332025063723058
1813 80 17676478492947587260
18186145 218 15647054901742999132
193927 3 18410586101586931294
19784866 135 18412261770397915763
19784866 140 17967526913464881283
200 152 18343303665236816542
20374829 77 18409164411366176054
20645477 70 18335140929746313454
20671657 53 18335706099749726349
21267235 1 18409457998034863718
22079108 93 13901907851440201607
2297311 6 18201449051777331364
23175994 123 17346598556174413096
23402539 116 18412822482636537045
23403322 49 18411702088403137382
23557571 272 18201728318851091246
23559900 14 18341888615268187744
23598291 2 18041009440096721732
26918003 58 17988924436064336908
296302 2 9583529715433469221
3004659 81 18187082867150760006
335352 9 18410293606235589157
351380 3 18334858324993139902
4214541 1 18410576154484722516
465052 167 18269000958618187159
5104073 3 18342180002754942761
559249 180 18263077730443936498
573450 72 18335415729932337432
58051976 100 18261108543435510101
59682541 52 14563625791960631107
633830 44 15502657036152272132
76465 3 18410290341237420030
81539 233 7853309625951648352

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
10.85
2.14
0.97
8.51
0.19
0.33
-7.25
-0.62
-1.46
-0.03
0.76
0.05
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.853

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$