146152895
  -OEChem-06142410163D

 49 52  0     0  0  0  0  0  0999 V2000
    2.5346    0.1634    1.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.6359    1.2686 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486   -2.2646    0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -0.7373   -0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    0.9974    0.5110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7984   -0.6841   -0.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -0.8461    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -0.4567    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    0.0631   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594   -0.8119   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    1.2690    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.3960    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1350   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -0.5225   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507    0.1276   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.0926   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9591   -0.1487   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    1.1714    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -0.9352   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    0.1052    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3069   -0.5535   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.7203   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    0.3200    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    1.7695    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3169    0.2108   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0888    1.4020    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6205   -1.7747   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.8456   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -0.9567    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587    0.6178    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170    0.4056   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124   -0.4868   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -1.8940   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -0.3224   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    1.8516    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685    0.9291    0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.2008   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    2.0053    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -1.4247   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771    0.4497    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -1.0470   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    0.8005    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5896    2.6448    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3548   -0.0407   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9420    1.9681    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2141   -2.6699   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711   -1.6837   -2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6971   -1.9252   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    3.4758   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 28  3  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152895

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
136
41
84
89
139
131
21
137
74
31
72
62
16
129
67
112
35
45
111
40
80
128
100
51
57
13
60
77
24
95
102
132
48
92
18
110
106
64
70
88
29
125
91
119
56
133
37
79
39
42
15
82
52
44
10
140
98
32
116
22
113
134
87
26
23
63
90
8
54
123
5
117
43
107
73
36
7
12
141
109
53
93
47
86
28
68
65
33
104
20
138
59
49
105
114
115
38
120
55
76
2
69
94
58
46
34
142
118
96
61
85
75
25
66
19
124
27
101
126
108
81
78
6
103
4
122
50
127
121
71
99
3
135
9
130
97
17
30
14
11
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.06
11 0.2
12 0.57
13 -0.2
14 0.12
15 0.17
16 0.05
17 0.14
18 -0.3
19 -0.15
2 -0.21
20 -0.15
21 -0.09
22 -0.15
23 -0.15
24 -0.18
25 -0.15
26 -0.15
27 0.14
28 -0.18
3 -0.21
37 0.37
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
49 0.18
5 0.33
6 -0.57
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 28 hydrophobe
1 4 donor
3 5 6 17 cation
5 5 6 15 17 18 rings
6 14 16 19 20 22 23 rings
6 5 17 21 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61DBF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.1262

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18343582940778938467
10050765 1 17344327098142309611
10299344 5 18413103944369883266
10319688 140 17024297523367297090
10391435 84 15936414454777035833
10666366 153 15195574485523839736
11181472 205 18200322004903620328
11315181 36 18334858329852116059
11578821 258 18334011675196882453
11719270 70 17131830928847322718
12089408 11 18411417298207370891
12133447 93 16558480694601287032
12516196 113 15213304105614739678
12539765 74 18342182124738208326
13383665 225 17559699286000655744
13530399 1 18411707568898510641
13617811 41 16917074356981751264
14142895 15 18335703892584480772
14251764 18 18272366460319987579
14428016 248 18411143536881615321
14617042 71 17822016462804357996
14849402 71 18261678163948610444
14933364 13 17775281655981124955
15065858 18 16950279599344715547
15183329 4 17346884442551690888
15247644 1 17748822978085584682
15328684 2 18197773293599655387
15461852 350 17846780736856623271
15554971 5 18410288095328149114
1577012 14 18343017813788541398
15840311 113 18261116279858403852
15849732 13 17418089914593107245
16120349 18 18260827125153360212
16989713 51 16844714465849527287
1754908 1 16081374054956566168
17686467 74 18336545019143688353
18006028 8 16081089255859466375
20105231 36 15913331311837161295
20771845 171 18059867143367471294
21150785 3 18343021103591130040
21267235 1 17132113563359188195
21521721 280 17967816051021846834
22224240 67 17458063759364297386
23559900 14 13406797731889261943
23576562 1 17631443647720115444
249057 3 15626213637178753345
3092352 35 18412543219895557406
335352 9 17561358487748498277
34797466 226 16226338032519809910
397830 11 17168721846282724008
4073 2 18335706052299890498
4173938 188 17023195963519635841
4197921 191 18342741785094463536
4339292 15 16486673871921001863
44426699 302 14852183892077210324
54583773 228 18340488996625637581
5758199 1 18260547813975120586
59755656 520 18412254035030745767
67123 10 18410855468749913858

> <PUBCHEM_SHAPE_MULTIPOLES>
545.45
33.07
1.92
1.29
22.42
0.68
-0.17
11.41
-4.49
3.32
-0.42
0.9
0.12
-4.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1173.564

> <PUBCHEM_SHAPE_VOLUME>
300.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
