216265
  -OEChem-10091915003D

 66 69  0     1  0  0  0  0  0999 V2000
   -1.1256    1.7366   -0.5763 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110   -2.1658   -0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682   -1.7511    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.6754   -1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567   -0.6775   -2.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    0.5203    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    1.5836    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -0.8419   -1.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    0.8255   -1.6627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    0.4018   -1.8200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7812    0.5710    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.8091    0.2074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7384   -0.0268   -2.1526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4569   -1.2560   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    1.1327    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520    0.5083    1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -1.0500   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    0.4186   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0854    1.4899   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -2.0228    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8477    1.0489    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -1.1089    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -3.1947   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2990    1.2528    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    0.4452   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -1.3807    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -3.4666   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665   -2.5596    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576   -0.4113    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051    0.8446    2.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7946    0.0369    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2530    0.2367    2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    1.4769    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666    2.3996   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981    2.9112   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    3.5569   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.4608   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.6350    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -0.2916   -3.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.2991    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    0.4454    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    2.0917    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -0.1695    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    1.4910    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    0.1425    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    1.7543   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342    2.4104   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836    1.7652   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -0.1940    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -3.9007   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268    1.7233    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5182    0.2834   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   -4.3843   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6096   -2.7819   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878   -0.9423    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390    0.1212    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5830    0.9993    3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7659   -0.4370    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8027   -0.0816    3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    1.8222   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1062    3.5240   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7033    2.0759   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    3.5200   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    4.2212   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    4.1495    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    3.1874   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 29  1  0  0  0  0
  6 33  1  0  0  0  0
  7 33  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 46  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 50  1  0  0  0  0
 24 30  1  0  0  0  0
 24 51  1  0  0  0  0
 25 31  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
216265

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.45
10 0.44
11 0.23
12 0.36
13 0.28
14 0.58
17 0.66
18 0.57
19 0.2
2 -0.57
20 0.08
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.14
27 -0.15
28 -0.15
29 0.42
3 -0.23
30 -0.15
31 -0.15
32 -0.15
33 0.66
34 0.06
4 -0.57
46 0.37
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.43
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 9 donor
3 11 15 16 hydrophobe
3 34 35 36 hydrophobe
6 20 22 23 26 27 28 rings
6 21 24 25 30 31 32 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00034CC900000001

> <PUBCHEM_MMFF94_ENERGY>
97.8345

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10391435 84 16950004725759132347
10674148 151 16128647544971980410
10906281 52 17704071772471056927
10930396 42 15864064416627374292
11456790 92 18041826339124915648
12013929 112 15698010616970649532
13008946 62 18267036131818763582
13165053 103 8429502076148559168
14251764 18 17704062981242304671
14849402 71 18202559597192376457
14856354 85 17346587574834444501
14919807 6 13686307841980782433
15276724 80 18130216065116003025
15328829 1 17988928876797316393
15475509 8 15985101907522995080
15685185 35 18339644572466405288
16992787 43 18410575102086294872
18393751 57 17676200286984288114
21344244 78 13479126866666254982
21521721 280 18334010562509402875
21585481 104 16702027500381356432
21792964 463 18200890478164360232
21792965 20 8574152670568606294
21792965 215 17387430127400175817
23522609 53 17917715681934995073
2747138 104 17531531979612587565
3044373 193 17095529483272568044
34797466 226 18340481180503077614
3552219 110 18202006499509096177
3711267 37 18131630084245807824
397830 11 17966973824545147371
4112364 45 16009036133662943206
4149490 64 17895184456016991690
4258327 124 18272658969072690536
4353968 344 7853587811194393803
437795 51 18261109660353730817
4403749 210 17603860075882752295
5109719 28 18187079560062780764

> <PUBCHEM_SHAPE_MULTIPOLES>
699.53
28.35
3.23
2.08
0.86
0.36
-0.15
-17.77
-8
10.24
0.62
-4.06
-0.37
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1477.763

> <PUBCHEM_SHAPE_VOLUME>
393.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$