131750954
  -OEChem-09042102383D

 61 62  0     1  0  0  0  0  0999 V2000
    4.7748    2.0714   -0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731   -0.0069   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    2.5178    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    2.2087   -1.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.8925    1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -1.2299    1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -4.5752    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9439    2.2283    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    2.3643    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    2.4316   -0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0143    0.5134   -0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4211    1.3471   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -0.5582    0.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0488    1.5566   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -1.9761    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    1.1724    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    3.5857    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    1.1647   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401   -0.4822    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -2.2050    0.0723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2322    0.6300    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -3.6417   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    1.0528    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -3.8709   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -3.9776   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -0.0124    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.2170    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9892    0.2211   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170   -0.8543    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    3.4021   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.2434    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    0.3851   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.3284   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -2.6786    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.2118   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651    1.1821    2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    0.2274    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    1.1737    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    3.3924    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    3.8973    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    4.4224    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.5229   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860    0.6832   -2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -3.1806   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0112   -4.8965   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -3.7378    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.2389   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -4.0438   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -4.9628   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    2.4862   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -0.0232    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -0.9951    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -2.5443    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4051    1.1951    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546   -5.4727    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    1.0373   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9947    0.3509   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5870   -0.7213   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778   -0.8550    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0226   -0.6684    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057   -1.8536    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 43  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 50  1  0  0  0  0
  5 20  1  0  0  0  0
  5 53  1  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 55  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750954

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.3
10 -0.05
11 0.48
12 0.16
13 0.06
14 0.45
16 0.09
17 0.09
18 -0.06
19 0.49
2 -0.68
20 0.28
21 0.03
22 0.28
23 0.49
26 0.06
3 -0.57
30 0.1
4 -0.53
43 0.4
5 -0.68
50 0.45
53 0.4
55 0.4
6 -0.57
7 -0.68
8 -0.57
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
3 22 24 25 hydrophobe
3 27 28 29 hydrophobe
3 9 16 17 hydrophobe
5 11 13 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
24

> <PUBCHEM_CONFORMER_ID>
07DA5C2A00000001

> <PUBCHEM_MMFF94_ENERGY>
61.0936

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.133

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338519617636873585
10906281 52 17896049878651303537
11607047 141 17843427115260833275
11719270 70 18335982064525683713
11963148 33 18262797509930681187
12422481 6 17895466024706781266
12597179 24 18261958556292362555
12741549 16 17769359536214990650
12788726 201 16897094838634607878
12839892 36 18264203776073530523
13533116 47 18341618091993552905
13540713 4 18042401340535075101
13692114 37 18122901208036509163
15064986 96 18193252162786038058
15238133 3 13551464835947056837
15775530 1 17680415663540005373
15927050 60 18269838769567715374
16994733 274 16414930732974692761
17913733 40 18268727154394603691
1979834 28 18334860540853230560
20028762 73 18125444369783318855
20554085 129 18129368449146490296
21033648 29 17984132932021601128
21285901 2 17749389252379719189
22149856 69 18191612868506290361
22182313 1 17677043543451025589
22224240 67 18269273633212072433
22956985 138 18116430345704426402
23419403 2 17897716574853873646
23559900 14 18041295274032512967
244849 19 17969767597702504765
249999 5 18411700976270325810
3411729 13 18260829306294964400
38695281 34 18340206417842773298
4017518 198 18270973461630854734
4340502 62 18339645637000628837
5104073 3 18335713689779858697
5171179 24 18119806915552792293
5265222 85 18046931517915861396
5385378 56 18411993454847884057
59755656 215 18334583446700691108
59755656 520 18269268140085921396
6669772 16 18342181098430324662

> <PUBCHEM_SHAPE_MULTIPOLES>
549.85
12.2
5.1
1.4
17.37
5.71
-0.19
-5.88
2.08
-9.62
-0.35
-0.19
0.11
1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1132.054

> <PUBCHEM_SHAPE_VOLUME>
317.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$