146149828
  -OEChem-06142410143D

 44 47  0     1  0  0  0  0  0999 V2000
   -2.5256    1.5865    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    2.2283   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -1.1647    0.2994 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6288    0.2574   -0.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.0687    1.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    0.2835    1.6135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -0.0574    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549   -1.5050   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -0.0902   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782   -0.7970    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -2.1928   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511    1.2025    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.7064   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.5424    0.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4547    1.1135   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    0.5859   -1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.4519    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    1.2895   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925   -0.6448    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -0.1237    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745   -1.2182   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535   -2.1099   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455   -2.0232   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -0.0405   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9775    0.6154   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575   -0.1756    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815   -1.4237    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -3.1114    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008   -2.4353   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724    2.0254    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    1.0779    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.4758   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.5089   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    0.3401    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.6290   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    1.2295   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -0.3515   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    2.2343   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7228    1.5636   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -1.1776   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531   -1.3965    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115    0.4102    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.6019   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -2.9011   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  3  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149828

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
152
20
90
111
18
107
28
15
94
21
121
37
125
116
16
89
87
24
9
113
148
48
142
40
3
82
130
98
63
95
103
79
68
75
105
2
104
32
80
45
85
134
115
17
144
34
124
22
118
41
138
4
46
70
153
58
19
59
150
7
56
71
23
73
42
84
11
8
30
122
102
25
35
88
99
139
78
54
119
57
135
133
120
106
141
43
38
13
136
140
81
27
61
74
33
39
60
65
97
51
83
91
67
146
6
55
151
101
126
128
149
69
110
64
132
127
36
72
131
86
92
117
26
62
44
14
76
93
112
49
52
66
147
77
5
123
137
53
100
12
31
114
50
96
47
10
108
109
145
143
29
129

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
11 0.27
12 0.28
13 0.27
14 0.34
15 0.57
16 0.3
17 0.23
18 0.09
19 0.09
2 -0.57
20 0.2
21 -0.2
22 -0.18
3 -0.75
35 0.37
4 -0.73
44 0.18
5 -0.21
6 -0.21
7 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 3 cation
1 4 donor
6 1 3 7 12 13 14 rings
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
08B611C400000001

> <PUBCHEM_MMFF94_ENERGY>
51.0495

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.658

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16271922727733627130
10042902 136 18334856173056282238
10319926 262 18059566962868929616
10692045 39 12319189369529742932
11045977 3 17917425458294609921
11069576 57 15214121004727090160
11315181 36 18411421712980271945
11524674 6 17132112437756458718
11545043 162 18272084972532364680
12166972 35 18334860557975187757
12236239 1 18113340833682931629
12403259 118 15339124550144630137
12507557 5 15267344024267534329
12553582 1 17385437734931342128
12633257 1 16917348177271458614
12788726 201 17385995131381468129
12895837 130 8862356748957187330
13167823 11 17895192250996939381
13288520 33 18334576828140289525
13464513 79 18040434387278523850
13540713 5 15576381438869423860
13583140 156 17703783683160151629
13668630 136 17676209099882659195
13673619 4 18341614794292145208
13782708 43 18342173341756654958
13911987 19 14057013689533984402
13968360 50 13839978903537405008
14178342 30 18270976652322277229
14251764 30 18339923715407086746
14341114 176 18202562908364040320
14420673 8 18271811194052762578
14556957 393 15647629847946488614
14767858 380 16515977991120318158
15183329 4 13984657044853839974
15188451 53 18131346449390390855
15537594 2 16877937256599789851
15880784 105 18342176708324894984
17349148 13 18339080497040920957
17492 54 15357698578819547952
17492 89 18047757284674771291
17857418 61 18408322177001350814
1798214 20 16950555606063264833
1813 80 17675926490923546668
18186145 218 13335007348830470781
18222031 100 18114173172548705748
18927931 339 18342461443714578535
19489759 90 18202563978032312865
19784866 240 17967818266581250285
200 152 17095235934589211809
20567600 247 18261391093125099506
21033648 29 15697734626904292897
21150785 3 11025800924999342153
21250096 35 17676478480220849625
21267235 1 18113907069597421299
21304304 249 18413108389714172383
21623969 137 17561366146013018606
21637258 2 18334289839221986826
21756936 100 11095878263856501805
22854114 59 16415487081626565613
2297311 6 18334296440149130772
23035841 295 18113617876601526434
23522609 53 18120124761025378388
23559900 14 18339075011930360041
23590187 198 18409168831066774247
23590187 49 10807937067805168332
2767999 5 11527945651890090194
2838139 119 8718529607342887322
2916195 48 9727633903855668918
3004659 81 17530679935283923669
314173 85 18040989661334570560
33382 64 18340769239938868218
351380 3 17749105603811738338
392239 28 17275112755691235043
4017518 198 10899868128753143728
4990 188 12973872750271124125
5104073 3 18057899124368505377
5385378 56 13182749117741944188
559249 180 18334576824409655727
573450 72 18335702771672109665
59755656 215 18335417942031035378
7495541 125 18059856186336179776
7970288 3 18260547848688689274
960060 61 15213292032603946000

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
17.28
1.91
1.25
18.1
0.33
-0.18
11.5
-1.35
0.02
0.28
0.18
-0.4
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.041

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
