53315831
  -OEChem-04252408343D

 36 36  0     1  0  0  0  0  0999 V2000
    2.5488   -0.7979   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    1.4622   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256   -0.0802   -1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479   -0.4680   -0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.0936    0.9682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4050   -0.2797    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -0.2101   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    0.3090   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    0.9297   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -1.5446    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    0.8114    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -0.6269   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    0.8629    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.7183    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    0.6379   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155    0.4003   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2295    0.4057    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146   -1.0606    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -0.8851    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388   -0.8218   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    0.9080    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    0.9393   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    1.5459    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.5790   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -2.4055    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    1.8078    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    1.8826    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934    0.9175    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.5193    3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -2.7057    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    1.5080   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5907   -0.1909   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    1.2387    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519   -0.2199    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -1.4009   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3263    0.3409   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53315831

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.15
11 -0.15
12 0.08
14 -0.15
15 -0.15
16 0.57
2 -0.57
25 0.15
26 0.15
3 -0.44
30 0.15
31 0.15
35 0.37
36 0.4
4 -0.39
5 0.2
6 -0.14
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 4 donor
6 6 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
032D88F700000001

> <PUBCHEM_MMFF94_ENERGY>
42.1062

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334297612696054662
10912923 1 17560807576425078946
11089746 13 17385719227298567836
11315181 36 18271531987440782944
11401426 45 18333450949703015070
11543360 7 16343706508425650050
12236239 1 17775568610950937940
124424 183 16732989734195563477
13288520 33 14261631742352968325
13533116 47 18340764841881924634
13583140 156 16877949364186385001
13675066 3 17458355143231213298
13740256 8 11023815189318763788
14123256 10 17917709119140518807
1420 363 10592045761184884436
14251718 22 15482954956319384436
14251764 18 12685100288584163770
14350574 20 13398628368335929050
15527383 91 8214141863071218239
15537594 2 8862948251795468744
17093844 174 14057001654582252324
17834072 33 15482671278108872880
19026448 5 16987727796248482106
19489759 90 17167580496671687265
200 152 18131632279600887979
20300324 65 17346605153222833873
20645477 56 18333734628736271052
20871999 31 15841552929818554961
21150785 3 15626223559455442984
2297311 6 11383838181748899162
23035841 295 11959732672573673236
23402539 116 18187079585410624134
23402655 69 18262791858011318541
23557571 272 15195295204752957305
23559900 14 18129373959531209608
26918003 58 15936412256191551768
2767999 5 18341895204011490992
2838139 119 17312814987943355189
4325135 7 16630526249861240228
4463277 17 10015866483541991726
5104073 3 18042414529651160616
5207 217 18202279238252930935
7062679 117 16845572041030424463

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
13.79
1.29
1.17
18
0.27
-0.36
-3.59
2.13
-0.22
-0.14
-1.72
-0.24
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.87

> <PUBCHEM_SHAPE_VOLUME>
193.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$