63257077
  -OEChem-05042413513D

 31 32  0     0  0  0  0  0  0999 V2000
    4.2370   -2.2391    1.2552 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867    1.8561    1.7271 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -1.7439   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    0.4135   -0.8549 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    2.6448   -0.8129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -0.0447   -1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.1336   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    0.3014   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -0.5800   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    1.3928   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.9241    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -1.2750   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.9253    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    1.2575    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -1.0607    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673    0.8406    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.3585    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    0.0308    0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -0.3007    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354   -0.6241   -2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    0.9901   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    1.3298   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    1.8175    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -2.1069   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.8187    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    2.0996    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586   -2.2473   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073   -0.0752    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514   -0.3655    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    3.4195   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    2.7885   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63257077

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.19
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.19
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.4
4 -0.55
5 -0.9
6 0.2
7 -0.14
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 7 11 12 16 17 19 rings
6 8 10 13 14 15 18 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>
03C539F500000001

> <PUBCHEM_MMFF94_ENERGY>
60.1919

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18410293636020745896
10366900 7 17603589659676578428
10498660 4 15051730850907484569
11046707 91 13334735734792456573
11370993 144 18040997298139376601
11552529 35 18193556902926156267
12107183 9 18051131384869184235
12236239 1 18273495685079935656
12363563 72 15502378924134701285
12403259 118 18202562861230241057
12507557 5 18409440397585841549
12596602 18 18412543244847131914
12633257 1 18335423430819385059
12644460 14 18113334245820245404
12670546 56 18271235109988590702
12707595 3 14562535097726023101
12969540 114 14261350237106005141
13167823 11 18410855481698294699
13533116 47 18259983812171384443
13675066 3 17704070677048304070
13914758 101 18113889430831303677
14251758 9 17560522785691236142
14252887 29 17530959190221393588
14341114 176 18408889537653842634
14341114 328 18343591758731665825
14386348 63 16008744719124398483
14739800 52 17773301547478267216
14849402 71 18194678388377024952
15880784 105 17822292431094222875
17870717 6 13334732406398615067
1813 80 16805044003802366942
18222031 100 15791733022492206383
19050596 39 18412265051536625789
19078846 21 17988639709723790224
193927 3 15502384404534115031
20432913 95 17675922105598367571
20645477 56 15554446335901620887
20715895 44 17911525294623331793
20739085 24 18337113376275942356
20871999 31 10881405331140469951
21065198 48 18411981373141465399
22854114 59 18260545649427394431
23503953 91 18342454829106265731
23557571 272 14979671169257007637
23559900 14 13262678192172960479
314173 85 15936408927407170989
341906 21 17203890755697986417
38570 142 17974028411867778212
4028521 119 14405188356852035235
5104073 3 18412260631698884667
5352402 22 17748827397373821986
633830 44 18131354094004871238
960060 61 9007059058508303858

> <PUBCHEM_SHAPE_MULTIPOLES>
360.63
11.75
1.96
1.27
1.65
0.31
-0.05
0.13
-4.89
-1.01
-0.25
0.63
0.1
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.066

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$