146153070
  -OEChem-06142410183D

 48 51  0     0  0  0  0  0  0999 V2000
    3.4774    0.6961   -1.4159 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    3.1737    1.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -0.5154    1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405    0.3073   -1.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -0.1048   -1.4950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    0.9058    1.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    0.1897   -0.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    2.3271   -1.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681    0.0221   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469    1.1824    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509   -1.2256   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    1.0161    1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2705   -1.1347   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.9958    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271    1.6237    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9262   -2.3827    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    0.3181    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -0.8293   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.1954   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -1.8519   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -0.9169    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    2.5054   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -1.3313   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901   -1.1993    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7359   -0.9815   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658   -3.4009    0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -0.7173    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662   -0.4997   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2084   -0.3675    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    2.1085   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0386    1.3178    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4935   -1.4441    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -2.0843   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    0.1138    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719    1.8754    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5299   -0.9154   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6615   -0.3047    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -0.0274    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -2.7348   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -2.2194   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -1.7574    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    3.4605   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -1.4692    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -1.0789   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9443   -4.3041    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091   -0.6145    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356   -0.2271   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663    0.0078    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 26  3  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153070

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.24
10 0.09
11 0.09
12 0.3
13 0.2
14 0.62
15 0.03
16 -0.2
17 0.62
18 -0.04
19 0.65
2 -0.57
20 0.28
21 -0.04
22 0.02
23 -0.14
24 -0.15
25 -0.15
26 -0.18
27 -0.15
28 -0.15
29 -0.15
3 -0.57
38 0.37
4 -0.21
41 0.15
42 0.15
43 0.15
44 0.15
45 0.18
46 0.15
47 0.15
48 0.15
5 -0.21
6 -0.73
7 -0.23
8 -0.62
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 6 donor
5 1 7 18 19 21 rings
6 23 24 25 27 28 29 rings
6 7 8 15 17 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
08B61E6E00000001

> <PUBCHEM_MMFF94_ENERGY>
56.0241

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 16661220144107499126
10670039 82 14490184986830547279
10883706 17 18042691774687244171
10930396 42 17896298330358218592
11135609 99 18340207495979856655
11146346 60 17845674576983879881
11497681 19 18269276773276297326
11756154 5 18341328985625491259
12098696 120 8214148468873207783
12166972 35 18114184163802598333
13690498 29 18260259764484563903
13782708 43 18054794984311847166
13914758 101 14057003776791884260
14068700 675 18408605859470335061
1454969 45 18335989697210031260
15064981 113 15068885478711461923
15183329 4 13117999977150788708
15439362 3 10809609416554731457
15461852 350 18408609132899448910
17686467 74 18272645766786847552
17852330 162 16662069129723018190
20028762 73 18413112740484368358
20105231 36 15123793977317178956
21033648 29 14332865768407737449
21033650 10 16877936089134043893
21130935 74 18200316486234843178
21150785 3 17603584119184519498
21344244 246 18189621716397782325
21585482 111 10015320009526899043
21756936 100 7997679892699683465
21792938 703 18338253612863552462
21987483 16 18261385677081493602
22002106 203 17986944340837102407
23198884 109 12829500233044764768
23524908 199 13190606231712143978
23559900 14 17022914466714899900
23569917 315 18336267839187982722
23569943 247 17834402216341358050
24771293 8 18409173178355003812
2838139 119 14201402642371422614
3009799 131 17386005036150740924
3383291 50 18413390964577400907
3418910 222 17846787304184321368
397830 11 17203600485224521312
4098825 35 14562819819825142593
4144715 1 17201092374558199592
4325135 7 17846492613576408748
439807 62 18335706087729909559
4461854 278 17489592298409837551
46194498 28 17750792341450504597
474113 269 16443613611894981898
4760202 70 16198152167114585444
484989 97 17896328085548721451
54039377 194 18412547639295520919
5719381 82 18261113006962130923
57527295 17 17095792232192381329
5969126 39 17894911768163495220
59755656 215 11530481104392156312
59755656 520 9223220850028026624
6004065 56 18408886256878979850
6086070 43 14634876378585983148
7970288 3 18343586261691128207
9511036 111 16056014984136541175
9953998 17 17346598539131674513

> <PUBCHEM_SHAPE_MULTIPOLES>
564.01
25.57
2.77
1.43
3.85
0.22
0.03
-23.42
-1.61
4.98
-0.33
-0.55
0.21
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1196.562

> <PUBCHEM_SHAPE_VOLUME>
315.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
