49795434
  -OEChem-04162401333D

 42 45  0     1  0  0  0  0  0999 V2000
   -0.9292   -0.7750    1.8093 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    1.9197    1.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -1.0069    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166   -0.5004    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    0.7816    0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    1.3265    0.4009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1547    0.4706   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    0.5425    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397    2.5888   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.1399    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944    0.3681    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.1957   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -0.1279    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -1.0629    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    0.4199   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.7665   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072   -0.4007   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.6759    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -0.9645   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -1.0671   -1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.9103   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240   -1.3275    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070    0.2758   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281   -0.8231   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074   -1.3030   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    3.1328   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    2.3224   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    3.2864   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    0.8720    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -0.1268   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -1.8697    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    2.4748    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775    1.5738   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -1.4831   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9222   -1.6807   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    1.7632   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101   -2.1791    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838    0.6453   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -1.2953   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5046   -1.2702    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2979   -2.3519   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8855   -0.8949   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 19  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795434

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
118
178
80
134
174
115
170
165
121
56
110
160
157
75
171
167
73
111
145
66
122
40
67
155
37
166
159
94
173
150
54
146
138
140
83
11
44
136
23
70
59
90
125
100
144
154
176
79
172
2
164
64
151
148
131
129
156
51
34
97
132
137
9
130
61
107
126
141
124
63
161
163
39
158
135
38
78
168
104
85
96
127
20
92
82
15
13
49
177
139
152
169
27
31
25
112
120
99
41
72
4
18
123
142
86
62
101
5
36
21
87
57
77
153
88
106
95
8
162
6
46
16
24
175
93
55
42
89
109
91
48
71
102
14
133
76
119
114
113
103
22
65
149
147
28
60
19
117
116
12
26
35
32
52
68
3
30
33
69
43
47
7
17
128
29
98
84
108
81
50
53
143
105
74
58
10
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.23
11 -0.15
12 -0.15
13 0.14
14 -0.11
16 -0.15
17 0.08
18 0.14
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
29 0.15
3 -0.28
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.57
6 0.6
7 -0.14
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 5 8 10 14 rings
5 3 13 15 16 18 rings
6 15 18 21 22 23 24 rings
6 7 11 12 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
02F7D16A00000001

> <PUBCHEM_MMFF94_ENERGY>
63.1477

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11455889178500944834
10299344 5 18272654554046997239
10595046 47 18335140848031203832
10674148 151 17418095412330867403
10763959 59 15430039842752223254
11089746 13 11602826812925295170
11128504 68 18408601478771926500
11524674 6 14908178659987700973
11991303 11 17168153381164897450
12166972 35 17530967994646297428
12236239 1 18409450262846067468
12616971 3 13110951038285900408
13288520 33 17846497037187014729
13402501 40 15646767899127334094
13533116 47 18260263019695493962
13540713 5 17752474361605808153
13583140 156 15068632586420476120
13668630 136 18335703819375312582
13673619 4 17346595292278661209
13690498 29 18115577271448580447
13911987 19 17458343044202741515
13941219 33 13254799031660804676
14123256 10 18333169479047573934
1420 363 15339120135239905204
14341114 176 12535347888093610976
14347332 77 18342453699588071096
14556957 393 18113627763358319133
14617045 38 17203613683300475615
14767858 380 18187364341515462786
14856354 85 18273218629746223535
15003188 100 16877944970883052468
15142383 8 12823301182614324850
15183329 4 17967818224217308538
15348495 7 14333113221978052334
15352257 5 16845578595498821142
15461852 350 18059859451128158838
15527383 91 11743834768377597146
15537594 2 17918268745143226919
1577012 14 18114465557306857184
16994733 274 14563077093351867285
17844677 252 17131834261752169232
18335252 98 16877950455662051035
18643901 69 17561090202125743837
19141452 34 11599995553267271912
200 152 18187079542666776641
20281389 69 14490188319735698486
20554085 129 13118274918923599373
21033648 29 16153423982799481252
21033650 10 17984170105306087668
21150785 3 17385724711861190626
21267235 1 18271807956443467283
21403212 168 11743847950027717957
21521239 73 18259984851748876466
21591340 7 10159700180146745307
21639891 77 11242840079590528181
21792961 116 15697725792425421256
221357 26 18186801379194481308
2297311 6 17561367275040687001
23035841 295 17847062190147481103
23081809 10 18336268942872030840
23198884 109 18408606963144450615
23402539 116 18334012757147877148
23522609 53 18127721329141540416
23559900 14 18114465681650139648
23569943 247 17904203625403933450
23622692 88 9079114474934671746
2838139 119 14201393902276687135
3004659 81 17346598603745834184
3178227 256 13973964286854902342
335352 9 17748835095279503902
3418910 222 16630526267864258000
351380 3 18343578555949593239
3545911 37 17168148944626203426
4098825 35 17096074776473069029
4107672 100 18411975833451695405
4325135 7 17821729446855123799
437815 12 15554443011939877163
484989 97 17604725511064916155
5104073 3 13038636085850680478
5171179 24 8932238426489769985
5207 217 17313105271660514963
5283156 175 18413671292264080206
5937810 71 16226310532091771023
59755656 520 16081084913246987258
6009941 240 15482681152075435947
6328613 192 8286187375735738902
999808 66 18339931510731180763

> <PUBCHEM_SHAPE_MULTIPOLES>
495.75
19.55
1.61
1.52
7.01
0.17
-0.11
-2.02
-9.09
0.67
0.41
-2.18
0.23
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.931

> <PUBCHEM_SHAPE_VOLUME>
273

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$