131751444
  -OEChem-09042105283D

 34 35  0     1  0  0  0  0  0999 V2000
   -1.4738    1.0146   -0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -1.4374    0.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    1.7706    0.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -2.8369    1.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    1.1959    0.8368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7483    0.7586    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -0.2655   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.6149   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7239   -0.6782    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -1.1301   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    2.6699    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -0.5864   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.5929   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -1.7392   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    0.6196    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -1.7123    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113   -0.5330    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    2.9117   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    0.6066    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.3529   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730    0.8437    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    0.0853   -2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -1.6035   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143   -2.1323   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    3.3000    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.9752    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    2.8732    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3250    1.4595   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.6581   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -0.5120    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -3.5569    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925    3.7361   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    3.2224   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833    2.7496   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751444

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.14
12 -0.14
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.15
18 0.28
2 -0.57
24 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.45
4 -0.53
5 0.28
6 0.06
7 -0.06
8 0.28
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
6 1 5 6 7 9 10 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
30

> <PUBCHEM_CONFORMER_ID>
07DA5E1400000001

> <PUBCHEM_MMFF94_ENERGY>
44.0374

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18118116111487514797
10366900 7 17967542276330562880
10759866 29 18412832386609828584
11578080 2 17894902993323575285
12251169 10 18340485552030282406
12363563 72 15502093055216639983
12507557 5 18337663127346599864
12633257 1 18123194502377687169
13533116 47 18187367602029020291
13583140 156 18260822670797273957
14223421 5 18409449159044487573
14289901 80 18410575089200789195
14341114 176 18340772537597986842
14341114 328 18270124629320380435
14787075 74 17906735061330277159
15375462 189 18342171232584613407
17041 49 18193838133162934394
17492 89 18340208501261017203
19050596 39 18411983546437115355
192875 21 18056179303182889653
201361 129 18410576201892737052
20233049 118 17417807323330938952
20559304 39 18341892983117571676
20681677 274 18261109664522506563
20681677 76 18188479199219864301
20715895 44 17980761541961523121
21065198 48 18410856534091694403
21524375 3 18269276940489663508
21652331 79 18129945692692939177
22445834 79 18336261245631396070
2255824 54 18335143085772533622
22854114 111 18409447007550838596
22950370 63 18049163272674531358
23557571 272 14548156835640749007
23559900 14 17915755188457593999
2637199 183 18267880530778910340
31174 14 18114172021835041750
312423 11 18340496590101553375
3286 77 18041276565408380298
3797600 57 18131074882486403120
392239 28 18050294957221054379
4409770 3 16963223883054872492
474 4 18189899893018717172
5374978 207 18343023268439341571
6333272 397 18265336286188275004
7097593 13 18120655725528599563
9882013 296 18342461473562954549

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
7.79
2.81
1.17
3.17
1.19
0.08
0.13
-1.91
-1.74
-0.72
-0.12
-0.13
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.689

> <PUBCHEM_SHAPE_VOLUME>
195

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$