146152927
  -OEChem-06142410163D

 48 50  0     1  0  0  0  0  0999 V2000
    7.2312    2.1958   -0.9432 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -2.1291    1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8817    1.6809    2.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    2.3126    1.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -0.9475    0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743    0.0912    0.3534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    1.0510    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465   -0.1176    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777    1.1023   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    0.0385    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2136    0.2006   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -1.1360    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -1.9251    0.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5846   -1.2610   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -2.9875   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358    0.2897   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -0.5680   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -1.3416    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -0.0360   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    0.0445   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7291    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    0.5938   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5286    0.3594   -2.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850    1.7296   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111    0.8560    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8718    0.6325    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -1.0426    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.2504    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042    0.8156   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834    2.1345   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    0.1556   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.9455    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8863    0.4830    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236   -0.8407   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -2.4390    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.1039   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -2.5515   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -3.5215   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366   -3.7255   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -0.4931   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -1.8766    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.5606   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -0.8017    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0542    0.4213   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.3143   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910    0.4739   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918   -0.2548    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034    1.4852    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  1  0  0  0  0
  6 25  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 27  1  0  0  0  0
  8 28  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 16  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 23  3  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152927

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.06
11 0.2
12 0.57
13 0.44
14 -0.14
16 -0.2
17 -0.15
18 -0.15
19 0.05
2 -0.57
20 -0.15
21 -0.15
22 0.17
23 -0.18
24 -0.11
25 0.2
26 0.18
3 -0.21
36 0.37
4 -0.21
40 0.15
41 0.15
42 0.15
43 0.15
44 0.18
45 0.15
5 -0.73
6 -0.57
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 23 hydrophobe
1 5 donor
1 6 acceptor
5 1 6 22 24 25 rings
6 14 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B61DDF00000002

> <PUBCHEM_MMFF94_ENERGY>
42.3507

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16950286221609286220
10076449 9 13830128425676042679
10299344 5 8935001477413195992
10429389 143 17894904106511115965
10554248 39 17846229813112434686
10669705 176 18343869926299293782
11103572 155 11887138500092991309
11476731 38 11167934806276100338
11478447 183 17560788945822313773
11823591 26 18411699894065498930
11828042 291 17915747466491889006
12592606 108 8934992652089275049
12760667 363 9367343721989759515
12838862 33 18334845143669904196
13668630 136 14117799124486353397
13685833 64 10881400963311756226
13782708 43 10881681364435860168
14347424 109 17313373488437323146
14767858 380 18131063828063379415
15064986 266 12391519714711662403
15142383 8 16588021307990596052
15183329 4 18413108355217063177
15188451 53 14129642011811490281
15301273 46 15719392807138076602
15350500 55 17603581915871675741
15461852 350 18343023336900699991
1577012 14 18059296461844876849
16120349 21 11602825709398320937
17134984 74 14405189456801552644
1818759 1 10015587233474514920
18335252 114 18410009940730696132
19246450 95 10881666972765706687
195137 95 16950554455528975413
2026 5 10303276603099252972
20554085 129 17275095116941681970
21150785 3 17132114649933029901
21267235 1 11240001165466683186
21403212 168 17748821917217228346
21585481 151 12901552342631314328
21591340 7 18335697265175993602
21859007 373 16153979137582497703
22288116 15 17346877879926208111
23081809 10 18059857204232853627
23576562 1 17986668379859304156
25269216 80 16845851292327132741
2748736 6 18411426102405511768
2838139 119 18201441410793414232
3103668 31 17558253595851389279
393628 179 18343577469186373936
393628 194 18340498815296429409
439807 62 10879997943008180329
4516262 110 18260261958891247574
465052 167 12179845035526459746
4756326 101 16226311670136719719
5104073 3 17169280436875864856
5283384 27 17968092019618193445
5372103 7 17895462641375002037
54039377 194 10952051164980468913
5470011 282 13686306759860344784
6009941 240 14851606575120825589
9953998 17 14490470894076363141
9980921 7 18041841834723198405
999808 66 11743836976391700933

> <PUBCHEM_SHAPE_MULTIPOLES>
513.12
27.64
2.25
1.74
7.77
0.61
-0.31
-19.64
-6.02
-0.58
-0.01
4.2
-0.48
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.951

> <PUBCHEM_SHAPE_VOLUME>
296.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
