6336505
  -OEChem-05142421423D

 47 50  0     1  0  0  0  0  0999 V2000
   -0.1663    0.9842   -2.2236 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   -1.1293   -0.4560 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6577   -2.7721   -0.9856 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020   -3.5361    1.4256 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385    2.0088    2.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    2.4915    2.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    0.2300    2.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.6237    1.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    1.4576   -1.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    1.8687    0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    1.2596   -0.5065 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902    0.1013   -0.9956 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -2.5227   -0.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1387   -0.9354   -0.1422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1789   -2.1592   -0.6449 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -4.8623    0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    2.2990   -1.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3903    2.3213   -0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5321    2.0770    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290    1.4265    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564    1.0758   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    1.0466   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056    0.6539   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    1.2838    1.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    1.0290    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.1153   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672   -1.4899    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566   -1.3537   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -1.8437    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363   -0.4758   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -3.6474    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    1.6046   -2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    3.2892   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    3.3074   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    1.9288   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456    0.1610   -2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    0.6602   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    0.9526   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    1.1677    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    2.4425    3.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -1.2216    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6799    0.5133    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    2.6608   -2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985    1.0244   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4132    1.2841   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123   -4.9726   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -5.7074    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 24  1  0  0  0  0
  6 40  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 11 37  1  0  0  0  0
 12 26  2  0  0  0  0
 13 27  1  0  0  0  0
 13 31  2  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  1  0  0  0  0
 32 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6336505

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.45
10 -0.39
11 -0.65
12 -0.51
13 -0.57
14 -0.23
15 -0.22
16 -0.88
17 0.44
18 0.28
19 0.58
2 -0.29
20 0.12
21 -0.28
22 0.37
23 0.37
24 0.71
25 0.63
26 0.54
27 0.14
28 0.1
29 -0.11
3 0.18
30 0.08
31 0.46
32 0.28
37 0.37
4 -0.08
40 0.5
41 0.15
42 0.15
46 0.4
47 0.4
5 -0.57
6 -0.65
7 -0.57
8 -0.57
9 -0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 12 acceptor
1 16 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 13 16 31 cation
3 6 7 24 anion
4 10 17 18 19 rings
5 3 14 15 28 30 rings
5 4 13 27 29 31 rings
6 1 10 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0060AFF900000001

> <PUBCHEM_MMFF94_ENERGY>
64.939

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.287

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18339917104698466651
11456790 92 12607139403895485142
117089 54 17630343951836157710
12047536 79 17203315707423365617
12422481 6 15554447431572319061
12633046 712 18266723706417089965
13533116 47 18411135840099468563
1361 2 17968095356153855895
13692114 37 18336824295513972282
13782708 43 18412252957520617965
13911987 19 17969809513038290020
15183329 4 18113614629996413205
15419008 145 11023289575622042238
15475509 35 18271235114520941505
15475509 8 17240761740934797293
15840311 113 9439411250783143107
16728300 4 18129937885059535127
17134984 74 18335419135635895706
17324776 126 17028790045947398994
19315092 285 18339919316938543874
19841028 212 18337669715858671770
20567600 247 18408880772290333631
20715895 44 9151175367723598630
20775530 9 18267001904291340702
208703 8 17988364767540153334
21475661 188 10807929401262041292
24893989 43 17700411669845001782
25222932 49 18412539942439612534
2838139 119 10375878450727703299
33382 64 18409442609657392725
3886686 26 17124814777625309215
439807 62 18408038499038765743
46194498 28 17313382369981357021
5104073 3 17561079190109516321
6201320 221 18129073725087683263
6697151 62 17631994426527621345
70251023 43 18334292106622808629
7970288 3 17979912718657754346
9831232 110 18335412517771612455

> <PUBCHEM_SHAPE_MULTIPOLES>
609.73
18.32
4.45
2
23.36
5.42
0.33
15.58
-6.32
-5.84
0.6
-0.34
-1.34
-2.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1253.395

> <PUBCHEM_SHAPE_VOLUME>
353.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$