146152631
  -OEChem-06142410153D

 42 43  0     0  0  0  0  0  0999 V2000
    0.7076   -2.4018    0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    0.8634    1.8643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    1.1163    0.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -0.9086   -0.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.6745    0.1089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    1.3031   -0.8976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    0.1158    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -1.3230    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    0.5209   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -1.6729   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502    0.4586    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    0.1610    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    0.3959   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    0.4014    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9948   -0.7330   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600    1.7777   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -0.4348   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -1.3102   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    0.7914   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6975    0.5988   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6163    0.9546   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -1.5579    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -1.9706    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1461    0.0539   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    1.6037   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -1.4747   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -2.7391   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    0.6263    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431   -0.9214    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -0.0189   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119    1.2241    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.5328    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    0.4709    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   -0.7463   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.6924   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -0.6797   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    1.8623   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691    2.6487    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297    1.8413   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858   -1.4937    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    1.3449   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4312    1.2702   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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 10  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  3  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152631

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
112
122
12
90
121
76
137
50
53
105
66
17
100
20
124
61
138
24
136
37
135
25
14
111
77
68
91
49
36
86
60
40
31
62
13
38
22
28
145
82
113
116
146
139
19
54
83
70
110
131
10
128
84
129
141
79
119
123
67
75
117
55
108
7
43
120
93
41
98
95
127
45
96
46
140
81
6
73
64
103
3
15
118
9
114
23
69
21
87
32
125
143
65
16
126
48
72
33
30
80
107
142
34
26
106
44
39
4
74
132
35
99
71
89
51
56
115
85
134
27
130
78
57
133
42
11
109
29
18
2
59
52
58
104
97
102
5
8
92
94
63
47
88
144
101

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.3
11 0.18
12 0.2
13 0.01
17 -0.24
18 0.71
19 0.08
2 -0.21
20 -0.2
21 -0.18
3 -0.21
30 0.37
4 -0.73
40 0.27
41 0.15
42 0.18
5 0.03
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 21 hydrophobe
1 4 donor
1 5 donor
3 5 6 13 cation
4 11 14 15 16 hydrophobe
5 5 6 13 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
08B61CB700000001

> <PUBCHEM_MMFF94_ENERGY>
23.828

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
11186622 174 18337671906481753718
11646440 116 18060148660375950433
12236239 1 18411418435909747118
12507557 5 18261398887630463097
12596602 18 18040999604805879504
12633257 1 15068629300722527837
12838862 33 18339908381440644185
13533116 47 18059011674826525126
13675066 3 18271534182137708250
13685833 64 8862942779663631621
13914758 101 17895470337344680161
14123256 10 18131631176205814637
14350574 20 12391509785153040087
14617045 38 11963386332322342520
14767858 380 18060411418554831445
15188451 53 15575292011808515907
15209294 21 18341896311896710538
15238133 3 16298394530654736607
15527383 91 16732986440024148220
19141452 34 13623537874244457945
20157964 124 18334575699212886527
20767249 213 18411702093019630583
21298829 104 18338520742702215613
21315764 268 17988921163510767704
21344244 181 10231764417893523532
21403212 168 18187075135924920586
221357 26 16343984706368811816
23035841 295 11746934300272456448
23402539 116 17989202685198991823
23522609 53 10302975473629327219
23559900 14 17845644971478668649
23590187 156 17775565351334679575
23590187 49 18343023293892757543
2767999 5 18343019995268184041
2838139 119 18131072614854713537
312425 54 15502375668249297889
33382 64 13695853810892508576
34797466 226 14692571048336180744
351380 180 17918276471683409832
351380 3 8574714576697033657
3545911 37 18413112753231756270
3633792 109 18338515210704515575
4325135 7 14908178659824234497
465052 167 9367337168165259697
474 4 18335146396633227530
5104073 3 17969215823686477920
5207 217 18131630098005571055
59755656 215 18339085895609525510
59755656 520 18410004451520295463
999808 66 11671779408250268733

> <PUBCHEM_SHAPE_MULTIPOLES>
401.4
18.27
1.66
1.19
11.1
0.52
0.39
-8.1
-1.67
-0.48
-0.12
0.09
-0.25
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.473

> <PUBCHEM_SHAPE_VOLUME>
233.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
