20885158
  -OEChem-05102419233D

 54 58  0     0  0  0  0  0  0999 V2000
    3.8848    1.6157    1.5205 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -3.4650   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9088    1.8643   -2.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -1.0042   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -1.7444   -0.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    0.7146   -1.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -2.4208   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -0.1971    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -2.5989   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -0.3345   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6415   -0.8403    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -2.2829   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566    0.4342    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -1.3759    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.7358   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    1.6109    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949    0.4387   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -1.1498    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    0.1181   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    0.3772    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -0.2691    1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7429    2.7918    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570    1.6196   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6810    2.7961   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.9705    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    0.8217   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    1.2067   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    0.6179    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569    0.3282   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7907   -0.0264   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241    0.1187    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079   -3.0147   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -2.8149    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -0.4975    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    0.8667    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -3.6504   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -2.3210   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.0872   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    0.2326    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3327   -1.6671    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -0.8933    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -0.9213   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    1.6217    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5177   -0.4703   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426   -1.6355    2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -0.0790    2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5309    3.7070    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6873    1.6234   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    0.7343   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1973    3.7154   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    0.2087   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    0.7267    2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246   -0.4121   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279   -0.1533    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 27  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  6 49  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  2  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 31  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885158

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.2
10 0.3
11 0.41
12 0.54
13 -0.14
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.12
2 -0.57
20 0.1
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.1
26 0.09
27 0.54
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.81
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.37
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.55
7 0.27
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
6 13 16 17 22 23 24 rings
6 14 15 18 19 20 21 rings
6 25 26 28 29 30 31 rings
6 4 5 7 8 9 10 rings
7 1 6 19 20 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CONFORMER_ID>
013EAEA600000003

> <PUBCHEM_MMFF94_ENERGY>
109.4416

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 16732980886852973628
10533779 1 18266732486390915697
10670039 82 17846221021251180401
10674148 151 18334575759674446016
10883706 17 12894769490260462613
11115154 58 18040723576502483948
11136131 41 18191303772015429467
11181472 205 18408891729158256676
11475781 23 17989213655056947668
11823591 26 18412260623499612399
1200032 147 18337394842615492971
12082328 90 15123515809523008803
12236239 1 17968375766411375558
12373685 5 16343694418615374574
1361 4 9367078760751702717
13627175 23 17022913362934360940
13782708 43 17415563383123672486
14117953 113 18410854352433496333
14294032 229 18262519174116212036
14904385 31 18188202097179614533
14931854 50 17346314869901280217
15142383 8 18273494581473774568
15183329 4 17418099810166115434
15238133 3 18337391642822424880
15289351 153 18059852810286046698
15301273 46 13551185589320121266
15350500 55 18114736028941430693
15419008 42 17346330305628919206
15728490 51 9151169840438363328
1577012 14 18041283274421155492
16991971 28 8358255955977860642
16992779 147 15865499326751822924
19302320 297 17894923931479300413
20105231 36 14634867535938898202
21150785 3 12679461997278165578
21223535 225 17988635298950808453
21647283 7 17676496072739690685
21774942 28 17703795760370869960
21792965 78 18058445401533437190
21859007 373 18060416919854361320
22122407 14 17749402493927812129
2260408 40 15141239867615930243
23522609 53 17532389719178681998
23729398 52 17769107744164301463
2747138 104 12107783021345042934
2748736 6 18408885144577844245
2838139 119 18272928366875748879
3009799 131 16845579738255494234
3178227 256 15430034362352912408
3918712 181 18272080540817699193
4058900 60 18336272258518660099
4144715 1 18050283962453111650
4461854 278 12901556719150417321
474113 269 17417537892181427222
5385378 56 18335417929167239242
54039377 194 9583512136454476489
59682541 35 11746939811158453166
6004065 56 13758068623882791914
6086070 43 17418083352099603915
636775 8 8718826521924985832
9896288 288 18188776175362262059
9962374 69 10809643531975134145
999808 66 12179842797479135977

> <PUBCHEM_SHAPE_MULTIPOLES>
615.13
25.23
2.78
1.63
12.96
0.95
-0.18
-18.23
-1.38
5.18
-0.32
-2.54
-0.64
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1336.175

> <PUBCHEM_SHAPE_VOLUME>
334.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$