2674365
  -OEChem-04232414143D

 56 60  0     0  0  0  0  0  0999 V2000
   -4.0463   -2.1493    0.1400 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -2.3227    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238   -2.7769   -0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -1.9581   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383   -1.1053    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    2.6746    1.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    3.6433   -1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -2.5510    0.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -2.5494   -0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -2.2650   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.0825    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -2.9469   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -2.7638    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.0746   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576   -0.4288   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -1.6841    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524   -1.1625    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    0.4720    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.0380   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    0.1796    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    1.8412    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    2.3102   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    1.4079   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511    0.1640    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -1.9035    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    1.4079    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    3.9895    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562    4.4684    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    1.2960   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    2.5066   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    2.5642   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241    3.7607   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -2.6454   -2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -1.1871   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.9972    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -2.3361    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -2.7096   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -4.0365   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -2.4064    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -3.8480    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.9153    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -2.5623    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    0.1230    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -0.6460   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    1.7635   -2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -2.9523    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    1.4704    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    4.6506    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    3.9684    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    5.4939   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269    4.4490    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    1.2319   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    3.5152   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6878    4.4339   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    3.5486   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426    4.2777    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 29  1  0  0  0  0
 25 46  1  0  0  0  0
 26 31  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2674365

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
143
181
150
77
75
178
65
156
142
19
62
74
158
95
134
119
22
163
128
68
17
147
35
124
4
88
109
20
83
177
55
155
118
138
157
80
33
110
176
42
53
159
39
151
69
115
125
148
58
5
8
146
172
90
85
40
50
154
92
9
103
67
170
101
63
38
131
14
164
25
71
30
171
99
153
180
94
27
6
24
133
7
105
107
130
108
45
165
102
73
162
117
106
48
61
41
123
167
129
70
182
169
13
64
113
168
120
149
10
135
136
144
183
49
161
152
29
122
23
89
21
160
87
84
96
72
100
28
93
26
36
174
179
79
11
139
78
32
91
121
127
81
173
140
141
97
51
57
59
86
31
145
47
137
37
15
43
111
98
104
18
46
132
175
66
3
16
114
184
2
54
166
52
82
60
112
44
76
116
56
34
126
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.45
10 0.36
11 0.36
12 0.3
13 0.3
14 0.57
15 -0.01
16 0.24
17 -0.18
18 -0.15
19 -0.15
2 -0.65
21 0.08
22 0.08
23 -0.15
24 0.14
25 -0.01
26 -0.15
27 0.28
28 0.28
29 -0.15
3 -0.65
30 -0.14
31 -0.15
32 0.14
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.28
52 0.15
53 0.15
6 -0.36
7 -0.36
8 -0.85
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 5 17 20 24 25 rings
6 15 18 19 21 22 23 rings
6 20 24 26 29 30 31 rings
6 6 7 21 22 27 28 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
0028CEBD00000001

> <PUBCHEM_MMFF94_ENERGY>
67.9472

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.989

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 18411147917869966212
10670039 82 18341893047579075888
10864689 126 17688594857972713468
10985338 8 18343014533077391282
11101153 10 18337670944387727199
11408170 253 17396436365316310068
11477941 20 17985811843200369687
12104220 4 17193215365487230945
12107183 9 18046897196157452882
13560911 43 18190172580228297673
13627167 48 18268729332196431292
14251764 38 18411702058449006066
14251764 75 18124600786609014377
14347329 18 18342168943398661258
14394314 77 18267872864441790713
14429114 114 18338513161910553184
14790565 3 18409449202653835598
14932701 244 18333737940019179595
14932702 115 18060415781545922136
15289351 153 18338791326285149912
15320291 9 18411134736367681344
15320467 1 18049724311003418152
15406563 228 18410295775295001816
15419008 145 18188755229122386712
15575132 122 18340769346342379295
16112460 7 18335414643822848924
16708801 149 18340190896136998824
16728433 281 18268731510220331620
16992787 43 18411129239874276301
17844677 252 18410013243223482182
18393751 57 18337121116029465443
19302320 297 17907022776604422929
19309040 13 17416132676912126857
22122407 14 18334014986816224570
22956985 138 16672483884730766795
23398203 216 18127428760638565001
2838139 119 18339638936888752318
3103668 31 15891382470167023662
4144715 1 18334867099738413754
4173938 77 16903290595020785345
4197921 191 18262235637891685620
437795 83 18266462199471123884
437795 96 17897438402481095789
469060 322 16008739242925526039
4756261 7 18125471707936065025
484985 159 8430315749624580279
50677037 204 18263641921796543476
550186 72 18338517564030517869
57527585 21 18129645453552401421
5951187 136 17265255363534504677
6036956 94 18335425728785930325
6608658 132 18127686256279754711

> <PUBCHEM_SHAPE_MULTIPOLES>
617.22
16.14
5.88
1.39
18.52
4.66
-0.07
10.7
-1.02
-4.05
0.23
-1.59
-0.07
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1339.973

> <PUBCHEM_SHAPE_VOLUME>
339.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$