7794
  -OEChem-10261508153D

 29 28  0     1  0  0  0  0  0999 V2000
    4.8390    0.4287    0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.2017   -0.3354 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0443   -0.0889    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.9032   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    0.7191    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.6475   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.7339    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    0.1850    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    0.7276   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    0.3011    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    1.2138   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.1306   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -0.4091    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.9683    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -0.6429   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.9720   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    0.4262    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    1.7542    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -2.2977   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.7174   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -2.0529    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.4429    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    1.0500   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -0.4724    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    1.2752    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677    0.1931    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    2.2154   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    1.0356   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    1.2404   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7794

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.14
22 0.15
23 0.06
4 0.14
5 0.06
7 -0.29
8 -0.28
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 8 10 11 hydrophobe
5 2 3 4 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001E7200000010

> <PUBCHEM_MMFF94_ENERGY>
11.0017

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.337

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17703793621513611635
11401426 45 15985384495191458896
11543360 7 14045734971843440976
12251169 10 16950285134813696499
12932764 1 14836401398417754543
13690532 89 7853580097422249168
14123238 8 18333452058031281323
14252887 29 12901538027879381920
14325111 11 18411982438552038551
14897335 6 18272650155837098774
14993402 34 15267341829381081129
15219456 202 18335417915812273839
15501527 16 18411420617816475913
15775835 57 18130788962450682127
177051 138 11314309459758987891
17834072 8 17988653986753874854
17834076 25 17918557929274418992
18186145 218 18342745074263906623
20211469 26 8286200544004630807
20279233 1 18187372025528635467
20432913 95 12973879304011507296
20645464 45 18040435499284903667
20645476 183 15554441899485591813
20645477 56 18335139791368853373
20645477 70 17916874521349300774
20711985 327 15285360630179489463
20871999 31 14476953489745774341
21119208 17 14477244859947190425
21501925 9 10665227072764211118
22485316 2 12823298991980420188
23402539 116 17749383810925127903
23402655 69 17703790276177459529
42 15 16298383548106784112
449060 50 18408606967560620429
81539 233 18413109455351020462

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
9.17
1.25
0.84
1.23
0.25
0.06
-2.91
-1.3
0.26
0.21
-0.45
-0.11
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.303

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
