3034267
 OpenBabel05082101313D

 44 45  0  0  1  0  0  0  0  0999 V2000
   -4.7793    1.4539   -0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -0.2516   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -1.1221   -1.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -0.3010    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -2.3959    1.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9596   -2.6010    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -1.5155   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -3.5094    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -1.0757    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -1.1731   -1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -0.8834    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -0.1705   -1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    0.1191    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    0.4756   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    0.8908    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    0.9414   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    2.0276    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    2.1352   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    3.2213    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    3.2752    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -0.2334   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3510    2.0732    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -1.3808   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -2.4038    2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -3.5616    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -2.6531   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -3.5346    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -3.3622    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662   -4.4865    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -0.8144    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -1.6714   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -1.1419    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    0.1029   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    0.5758    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    1.9964    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372    2.2117   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    4.1092    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    4.2056    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213    1.3566    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604    2.8270   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    2.6008    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528   -1.4219   -2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435   -2.3032   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -1.2614   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3034267

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.18
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 0.63
22 0.28
23 0.28
3 -0.57
30 0.06
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.63
5 0.06
6 0.14
7 -0.14
9 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
6 15 16 17 18 19 20 rings
6 7 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
002E4C9B00000031

>  <PUBCHEM_MMFF94_ENERGY>
80.013

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17894921685216048855
10906281 52 18341628035692305448
11578080 2 17751664249670609228
116883 192 18129953286611927956
12035759 4 18196374723362056482
12173636 292 18190738842002430271
12553582 1 18126315041611920270
12788726 201 18267594498963113690
13004483 165 18127687124654549430
13294875 104 18264465399843235666
13464514 151 18338514265505891792
13944108 23 17904197027991236141
14251757 17 18337960107218403682
14341114 328 13912324573178253293
14955137 171 18117262675611248474
15163728 17 16882188123989655684
15238133 3 18116984495142894009
18186145 218 18260544571501294774
19049666 15 18048884279787250914
19784866 9 17968375628529427690
20465049 17 18411422778659396097
20600515 1 18268689723991814120
20832881 197 18337675209458862130
21041028 32 17687172102658298427
21864079 5 18337098064659704745
221357 26 18342455997669673333
22393880 68 18338221726983304429
23536364 44 18049162164208043948
23557571 272 17321544229494112842
23558518 356 18120371214421389343
23559900 14 18340491157991219264
25 1 18333730195713304243
2637199 183 18408321064836760723
3524813 1 18261107435597874037
3797600 57 14201399382522867076
5161694 15 18338803411178018718
5252454 2 18040991826477824247
621550 34 17331410173178838266
6287921 2 17755869962676458373
633830 44 18409722989063904837
7226269 152 18408037404053876074
7399639 24 17333371706296632362
81228 2 17983889734098490416
9709674 26 18124316270568292710
9925002 15 16894270188704347738
9981440 41 17194580314788992248

>  <PUBCHEM_SHAPE_MULTIPOLES>
450.74
9
3.84
1.45
2.74
0.47
0.14
3.68
3.61
-1.65
-1.73
0.22
-0.69
0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
954.209

>  <PUBCHEM_SHAPE_VOLUME>
252.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
