146152934
  -OEChem-06142410163D

 50 52  0     1  0  0  0  0  0999 V2000
   -3.2706    1.4536   -1.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -1.7681   -0.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.5925    0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    1.8048    0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.9571    0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    1.7914    1.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226   -2.6928   -0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.2624    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.3699    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -1.0717   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    1.1095    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6679   -1.7425    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    2.2043   -0.5924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9122    1.4598   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.8328   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    0.9449   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    3.6925   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    2.3235    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0123   -1.5150    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    0.1050   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.2068    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -0.1485   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -0.1889    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626   -0.8998   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734   -0.9400    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1127   -1.3318   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528   -1.2955   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.0665   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.6363    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -0.5326    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393   -1.4999   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299   -0.0112   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430    1.4473    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    1.7028    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -1.3544    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4753   -2.8198    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329    1.6636   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572    1.8092    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    4.3095   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    3.9281   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    3.9967   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    3.0460    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    0.6075   -2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -0.0721   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.8996   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    0.2234   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    0.0625    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393   -1.1472   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -1.2435    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0886   -1.1692   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
  7 28  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 26  3  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152934

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
14
38
70
15
132
100
145
33
56
35
52
116
90
161
96
6
54
165
12
138
123
115
163
60
49
122
67
93
37
141
75
29
88
156
110
103
25
127
9
91
118
121
5
19
134
142
26
148
66
152
106
150
3
153
40
17
76
79
32
98
158
154
30
21
164
23
78
81
46
80
87
51
97
155
82
119
43
8
50
45
27
71
11
63
28
55
31
109
77
129
143
69
126
47
159
105
2
42
101
135
62
157
92
107
136
144
102
160
4
99
73
1
133
139
120
22
65
147
117
41
95
68
59
44
89
7
57
18
16
111
151
94
34
130
20
146
140
24
13
39
48
64
131
74
108
72
114
53
149
86
85
128
124
137
36
83
125
104
10
58
112
84
162
61
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.09
11 0.06
12 0.2
13 0.48
14 0.57
15 -0.18
16 -0.33
18 0.14
19 -0.2
2 -0.21
20 0.18
21 -0.02
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.18
27 0.07
28 0.48
3 -0.21
38 0.37
4 -0.73
42 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.59
50 0.18
6 -0.71
7 -0.56
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 26 hydrophobe
1 4 donor
1 6 acceptor
1 7 acceptor
5 5 6 15 16 18 rings
6 21 22 23 24 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B61DE60000000E

> <PUBCHEM_MMFF94_ENERGY>
56.8832

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12031791374845110023
10917259 69 18266173939074034149
10930396 42 14405180660825029019
11273773 42 12396291539995640143
11273773 46 18187368757776383595
11297750 10 18411128147903653985
11393246 34 18411418384348845574
11456790 92 17775017816868451163
117089 54 18270410369538096782
11796584 16 18263924337502239548
11828042 58 17822292346102348469
11828532 37 18190189069099091163
12166972 35 17676769872429722799
12498461 61 18340487760139442499
12592606 108 18336263557321099651
12838863 1 18272928350113306711
13248334 5 18048880989521718013
1361 87 17313675974452113939
13631057 29 18334859364548811848
13673619 4 18341896286053339648
13690498 29 17967813821047947700
13782708 43 18342455967494138857
14068700 675 18114183016819873196
14114211 68 15574984071079719345
14117953 113 18410572899406161623
14216079 64 18411981382243356271
14294032 229 17241876598686944525
14347424 109 17988643055603631905
14359421 15 17894344471740321395
14420673 8 18335140925694335499
14931854 50 17530960276505618371
15183329 4 15502371214478526594
15188451 53 18131071554467101433
15510800 12 18272089362046879342
16120349 21 18410014326150794217
16126227 98 9079116670443467095
17627616 140 17970621892220517786
18335252 98 18413668020717351592
18393751 57 12103848956135500389
18643901 69 18187366506753830711
19302320 297 11023818488133962786
19315958 150 18197213861841984249
20403669 9 18412546543751234351
21033648 29 13613701609295230297
21304304 249 18412545431223349375
21307412 95 17894635889940270579
23522609 53 18049761548111775424
23569914 152 12615799076525442418
23569917 315 18264773341723051899
270888 7 9583522009856107857
2838139 119 8574128550617580098
3004659 81 17821725074483425469
3383291 50 18343301488016224751
392239 28 15195274318843805482
397830 11 18271793632901803920
4339292 15 18335978684771829446
439807 62 18333453144473748134
5104073 3 17917711305559026128
54039377 194 18335708221764172726
5718773 13 18411982472700910283
57303763 176 18272368613581165461
59755656 215 18333730217373017011
6009941 240 17631172974607195560
6081469 158 18335419076239492471
6138700 20 18335701663871403123
636775 8 18200603472213777214
8863177 126 18342735205241151496
9849439 229 10231761097334572740
999808 66 17845652526911600526

> <PUBCHEM_SHAPE_MULTIPOLES>
540.47
23.22
3.23
1.3
10.34
1.39
-0.03
-26.41
0.24
0.07
0.3
-0.77
0.28
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.212

> <PUBCHEM_SHAPE_VOLUME>
303.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
