6437264
  -OEChem-10101916313D

 37 37  0     1  0  0  0  0  0999 V2000
   -3.3419   -1.0771    0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.6253   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -0.0719    0.3410 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9886   -1.4096    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.5863   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -1.6834    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    1.4635   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5053    1.5088    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    0.7225    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -0.5157   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    1.0471    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    0.6505   -0.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3118    1.6707   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -0.7221   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -1.6222   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -0.3631   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -2.1915    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.3491    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -2.6525    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.8481   -2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.2510   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    1.9495   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    2.3865    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    0.9603    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925    1.8823    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246    1.0311    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -1.4800   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.2223   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -0.2370   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971    1.6044    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.5921   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723    1.3786   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    2.6636   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179    1.7511   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -1.7983   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177   -1.1598   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -2.5831   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  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  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6437264

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.14
11 -0.29
12 0.2
14 0.45
15 0.06
19 0.15
2 0.14
26 0.15
3 0.14
30 0.15
4 0.14
5 -0.28
6 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
3 2 7 8 hydrophobe
5 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0062399000000018

> <PUBCHEM_MMFF94_ENERGY>
30.5482

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18335699403985051197
11127187 94 18202276979627322567
11806522 49 18272088318754609866
12400797 292 18340204218819115084
12932764 1 18411982451146673305
13296908 3 18131627898227973929
13705890 14 18273218586574568828
14115302 16 18272649013639451109
15775835 57 18188214191057803119
16945 1 18187925152606825859
18186145 218 18413109454723045480
18522851 268 18335412482968619541
19422 9 17489313039556258635
20361792 2 16845283943409445425
20645476 183 18335983069659067327
20645477 70 17989479723627342957
21634736 98 18272369823469200094
21730867 7 18200869677399660000
23402539 116 17894913988982658046
23402655 69 18189057512234321460
23557571 272 18338219562024953121
23559900 14 17917704657455676674
23598291 2 18045213843632936755
25 1 17313671421190446432
2871803 45 18339349885848226975
3082319 5 18259984855647710949
3248919 1 17749661961222410217
568465 68 14261356885467505374
58051976 100 18411136922842469517
58051976 378 18192147324681675396
74978 22 18130220467610202585
7832392 63 18114739322469333045
81228 2 14203690833696584777
93112 12 18410006598750313133

> <PUBCHEM_SHAPE_MULTIPOLES>
302.82
6.55
1.9
1.35
1.16
0.1
-0.12
1
-1.94
0.35
-0.12
0.01
-0.1
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.169

> <PUBCHEM_SHAPE_VOLUME>
182.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$