29859236
  -OEChem-04232405503D

 35 37  0     0  0  0  0  0  0999 V2000
   -1.8478    1.9589   -0.1958 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    0.0145    1.2262 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.0255    0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -0.5431   -0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    1.0304    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7477   -0.8736    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    0.6258    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5819   -1.7853    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    1.2398   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -1.7280   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098    0.8169   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -0.4656   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    0.6702    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    0.2012    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    1.0157    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    0.3357    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -0.0933   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -0.6939   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262   -0.7008   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421   -1.0723   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089   -1.1490    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.8175    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611    1.1384    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559   -2.8171    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -1.5619    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035    2.3320   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018    0.9637   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -1.8593   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -2.5747   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    2.0361    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    1.2277    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    1.9818    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    0.0170   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -1.1001   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120   -1.0917    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29859236

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.18
11 -0.14
12 0.05
13 0.44
14 0.57
15 0.24
16 -0.14
17 -0.15
18 -0.15
19 -0.11
2 -0.08
3 -0.57
30 0.37
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.49
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 donor
5 1 4 11 12 13 rings
5 2 16 17 18 19 rings
7 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
01C79DA400000001

> <PUBCHEM_MMFF94_ENERGY>
21.6031

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 16732710466979808356
11128504 68 17240205456285030052
11315181 36 18341897398075316625
11524674 6 17275103942434532255
12166972 35 17312827091129780516
12236239 1 17530965765589645908
12390115 104 18127132970736439633
12516196 113 16774075180832372856
12916748 109 18410854357023401312
13288520 33 18408886252663205189
13533116 47 15195573373327575454
1420 363 18343021090437183320
14251731 8 18409164407350712109
14251752 14 17749100067778293885
14251764 18 13326851145700134329
14341114 176 18202003252439687760
14386348 63 17989489614994924430
14466204 15 11383841449802604651
14617045 38 18410295791941646603
15183329 4 18259983769036991050
15348495 7 17632007667067165626
17093844 174 18272646840523143209
17834072 33 17749108893914987956
17844677 252 18411985775372804312
18927931 339 18335421288152911367
19141452 34 17489583506442099878
200 152 15285354016209298093
20374829 77 18411980269181993468
20645477 70 16845574167867365660
21150785 3 17822298998616033716
21267235 1 18334862757820999395
21623969 137 17203614787238757542
220451 1 17894912906017877330
2297311 6 18410860958018915509
23035841 295 18333732411926621243
23081809 10 16949997015612444696
23175994 123 17560801052433079665
23198884 109 16587745334782530273
23402539 116 17821725031079954972
23522609 53 18043277710714978220
23557571 272 18270686363693081772
23559900 14 18342729754189726800
239999 70 18202565086487283630
2767999 5 10231761075848959546
3004659 81 18334579049419129356
335352 9 18407755942326317781
3545911 37 18409728443883334541
4214541 1 18410008832286326689
4325135 7 17530685398661750039
5104073 3 18339920519023368360
542803 24 16660362571422305716
559249 180 18334290955433507295
59755656 215 18412546483511468278
59755656 520 16443066097341989403

> <PUBCHEM_SHAPE_MULTIPOLES>
382.88
16.76
1.62
0.98
10.49
0.03
0.05
4.15
0.36
-2.09
0.02
1.13
0.05
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.363

> <PUBCHEM_SHAPE_VOLUME>
221.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$