4484222
  -OEChem-09042107433D

 35 35  0     1  0  0  0  0  0999 V2000
    3.1532    0.2648   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    1.5287   -1.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.2625    0.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.3514    1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -1.4609   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.5973    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -0.9088    0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3702    0.3301   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.2329    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    0.6219   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155   -0.0136    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -0.9410    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -2.0035   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    1.3171    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -3.1325   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5640    2.8922   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973   -0.5614   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    2.4627   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248   -0.1797    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -1.2125    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.8222   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.9581    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -1.4396    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -1.8489   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -3.8747   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592   -3.3360    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    3.2529   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    3.0094    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    3.4891   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    2.7740   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    2.1699   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    3.3074    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551   -0.3079    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849   -0.8288   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910    0.8554   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4484222

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
16
28
97
42
94
68
89
73
32
172
90
138
126
173
92
70
135
72
104
93
84
79
98
36
44
124
114
142
107
167
40
76
49
47
95
122
169
101
69
43
146
145
50
151
171
133
118
23
58
54
113
161
141
160
91
116
33
163
165
20
83
158
162
150
105
14
110
77
128
80
112
48
102
149
115
15
17
123
111
125
41
154
170
27
71
25
137
82
140
130
159
85
5
174
132
156
129
35
134
88
96
60
19
103
34
64
127
26
13
157
30
164
86
136
62
143
66
39
153
81
10
99
78
12
109
147
139
166
52
106
148
100
53
37
18
61
152
144
21
38
120
22
24
121
2
74
3
155
8
7
59
51
11
45
67
119
4
168
9
87
65
31
131
75
108
6
46
56
63
117
29
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
10 0.08
11 0.08
12 -0.15
13 -0.29
14 0.66
15 -0.3
16 0.28
17 0.66
18 0.06
19 0.06
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.23
4 -0.57
5 -0.57
6 -0.14
7 0.56
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00446C7E00000001

> <PUBCHEM_MMFF94_ENERGY>
57.5231

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18335714853198595172
10906281 52 17969234497466425853
11759241 127 18337666528870982412
12730499 353 18269848656038773882
13533116 47 18130791148921591931
13544592 271 17970915685078042969
13760787 19 17489308633072897831
14252887 29 18335710463700009163
14289901 80 18131917069902214867
15375462 6 18413671313844333942
15848702 151 18342460305268695899
16752209 62 17022904502110535759
16945 1 17313393317947763971
17980427 23 17316477615809987356
18186145 218 17967816016118918947
19026448 5 17775293737782267915
19049666 15 18263365789768769480
20510252 161 18259700095000536881
20600515 1 17313105297282801125
20645476 183 16128660785712361381
20645477 70 18342177743591919639
21524375 3 18267578195187961584
21618674 68 18408322202607611388
23402539 116 18115295795347742851
23526113 38 18263659363879889050
23557571 272 18259700082141593141
23559900 14 18335419028446076254
2748010 2 18114460050631146276
296302 2 18262798591939633713
31174 14 18272368655137771180
3286 77 18341336569920038030
45790113 53 18200028426281743238
6049 1 18265893566674173948
621550 34 18412257371987745252
7364860 26 18343023277061145426
81228 2 17895484635022043197
9709674 26 18335144176203759226

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
8.01
2.81
1.19
5.44
0.46
-0.18
-0.8
0.49
-2.98
0.86
-0.1
-0.03
1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.893

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$