5328760
  -OEChem-04182406303D

 33 34  0     0  0  0  0  0  0999 V2000
    4.8427   -2.1432    0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129   -2.0598    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362   -0.6714   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    1.7895    1.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556   -0.5155   -0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.0046   -1.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    0.5958    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613    0.5839    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    1.0543    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    0.9728    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    0.5824    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -0.5674    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -0.5639    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    1.3421   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    1.3585   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -0.9989    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -0.9371    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.2600   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565    0.9106   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101   -0.1623   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    0.9854   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -0.2913   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    1.6244    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -1.1431    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -1.1740    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    2.2549   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    2.2561   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    1.4959   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0230    1.5981   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893   -2.2899    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8908   -2.1655    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.0376   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6649    0.1363   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6 22  3  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5328760

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
120
64
110
48
21
65
42
115
92
2
86
121
18
108
58
118
101
49
24
124
78
98
114
40
90
60
62
22
126
113
96
3
89
47
99
117
37
23
82
61
106
85
127
16
56
46
74
4
17
26
125
57
88
39
53
94
52
103
20
95
122
75
70
41
25
116
128
111
79
59
73
63
109
104
119
80
45
100
76
51
123
87
14
38
54
44
69
91
15
8
93
27
71
43
55
77
112
12
28
13
7
19
50
97
107
81
105
11
34
68
6
32
72
10
33
36
5
66
31
83
30
67
35
9
84
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 -0.18
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.08
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 0.49
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.57
5 -0.53
6 -0.56
7 0.09
8 0.03
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
6 7 12 14 16 18 19 rings
6 8 13 15 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
264

> <PUBCHEM_CONFORMER_ID>
00514F7800000001

> <PUBCHEM_MMFF94_ENERGY>
64.7469

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13334746725772145920
10670039 82 12396572963364274894
11543360 7 17894633672887845248
11796584 16 18408324371671740291
12107183 9 17320406904857997753
12236239 1 18341055134236206396
12596602 18 14476957887180654455
12616971 3 16630518579561573165
12633257 1 17489032660075848247
13167823 11 18186518808626297307
13631057 29 13118582808877622177
13668630 136 18131355210627880670
13862211 1 17489590056129952606
14251764 18 14836118858705593638
14528608 73 16950285130555594084
14573314 32 17749107785665576653
14849402 71 13110660780423433842
15183329 4 17967250875367945993
15188451 53 15123498229879261141
15348495 7 12391505399479650350
15788980 27 18343299267116452573
17349148 13 17203614795543614509
17834072 33 17749108902346608516
17844677 252 18333456447367123333
17870717 6 18260267452170074459
1813 80 16702030780918725760
18222031 100 17704069603206350712
200 152 18412543193371028817
20028762 73 16486683770897388255
20369508 70 18131345328451587856
20645477 70 18113898222133720090
21150785 3 15936414468036490043
21682296 61 17416980434483602398
221357 26 17822005402392976525
23402539 116 18335978688924463133
23522609 53 18126032501325760057
23557571 272 18335981987559677389
23559900 14 18187079602801691017
29717793 49 18261109651616109244
3004659 81 18113615643498179082
34797466 226 17822300114368845741
351380 3 17632859724127620060
465052 167 18202007663149353167
5104073 3 18131070424268412577
542803 24 16660360377184653901
59755656 520 18260267401047432513
633830 44 15430043162123723284
7495541 125 18342176708282911001
8863177 126 18199187480692125219
960060 61 17531250539317387658
9841814 1 17632572777874589728

> <PUBCHEM_SHAPE_MULTIPOLES>
418.42
14.1
1.63
1.36
2.68
0.41
0.01
4.72
-3.63
-0.12
0.31
-0.31
-0.15
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.389

> <PUBCHEM_SHAPE_VOLUME>
224.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$