11469606
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.2311   -1.0890   -0.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    0.8118    0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    0.3373    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -1.1004    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361   -0.5315   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    0.0453    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    0.7614    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    1.1978   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    0.5178   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652    0.4537    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    1.0705    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    0.4475   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498   -0.9415   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   -1.9807    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951    1.0694    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -1.3220    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173   -1.8154    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -0.8474   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -0.3757   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    1.7477    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    1.5045    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    1.2798   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    2.2274   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -0.2234   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -0.6079    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    0.4872    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    2.0757    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956    0.9627    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -1.0079   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -1.1646   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0977   -1.8034    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126   -2.9820    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423   -1.9738    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11469606

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.14
11 -0.29
12 -0.29
13 0.14
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.58
20 0.37
21 0.15
24 0.15
27 0.15
28 0.15
3 0.05
4 -0.2
5 -0.2
6 0.62
7 -0.14
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 donor
4 8 9 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00AF032600000033

>  <PUBCHEM_MMFF94_ENERGY>
21.1477

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10303815401738320571
10912923 1 18260833670161377352
11046707 91 18334575750620449745
11287383 113 18342455958740777936
11401426 45 12251908096266607388
12596602 18 15195563524387758351
12815109 37 13840269186600371940
13167372 99 10519991456818001314
13167823 11 18411697681872128179
14123238 8 18334296452828193796
14123255 352 9655585101884782403
1420 363 18343304777480391423
14251718 22 18333733541413368684
14251732 16 18339922727111168504
14252887 29 17060346193019726436
15501527 16 8862950485404841751
17834072 33 18408888459596153804
17834072 8 12468353561812202463
17959699 21 9295280651568238670
18222031 100 17748542649853733980
200 152 18410009940361359497
20621476 66 11242236426137025423
20645477 56 13542458761209265144
20828058 44 18343301461850028405
212847 35 10087637100918693550
220451 1 18260274014199536427
22485316 2 18334011653731399345
23402539 116 17967529056474161813
23402655 69 11241964884749289153
23559900 14 18338227280429337217
26918003 58 18202001019504911209
270888 7 9438312808750611427
2916195 48 9799684887796458151
29717793 49 15647330797942060690
42 15 18272933803882553821
4214541 1 18341050735862894561
42788 4 18201999910865337008
465052 167 18272091574466674470
49783359 22 18272649060905040991
5104073 3 18273493463959573088
57483677 66 18408602556560824019
7062679 117 18261115192308628147
7495541 125 18201433709822152544

>  <PUBCHEM_SHAPE_MULTIPOLES>
277.26
14.39
1.47
0.83
0.81
0.53
-0.04
5.57
0.76
1.49
0.11
-0.12
0.05
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
532.512

>  <PUBCHEM_SHAPE_VOLUME>
168.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
