42596902
  -OEChem-04252410183D

 55 58  0     0  0  0  0  0  0999 V2000
   -8.9962    3.0541   -0.0006 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -2.8910   -1.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -2.1818    0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835   -0.2621    0.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -1.8175   -0.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -0.5600   -0.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -1.5215    1.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.1997    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483   -1.1431   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -0.9857    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -2.3059   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    0.5412    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.1696   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102    0.4197    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104   -1.6164   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    1.4715   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -2.0846   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126    2.2803   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448    1.2286    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661   -0.5684    2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960    2.1589    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0818    3.2751   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -1.5530   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -0.5793    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723    0.3574    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178    1.3197   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820    0.3061    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9729    2.2307   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9373    1.2172    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9825    2.1795    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    0.9018    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.7329    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   -1.5482   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -0.5677   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -1.6247    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.6198    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -2.9040   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -2.9641    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -1.9561    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -0.5213   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    1.5756   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -3.1808   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -1.7677   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429    1.1475    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -0.2715    2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -1.5692    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230   -0.6431    3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5843    2.7821    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330    2.8019   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    3.6877   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704    4.1190   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465    1.3855   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -0.4292    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0091    2.9801   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7240    1.1780    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42596902

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
183
117
168
20
139
9
129
104
131
19
119
28
101
61
40
72
88
188
44
178
70
41
23
25
184
73
163
137
12
65
90
108
79
48
181
51
173
93
77
31
149
164
138
6
55
157
89
123
161
124
142
153
151
49
76
115
148
180
8
34
74
86
121
47
158
152
136
132
56
170
5
150
106
126
7
159
96
113
36
38
54
46
122
27
35
33
102
177
60
128
160
13
80
95
29
59
147
186
43
174
17
155
140
176
75
99
167
146
45
114
166
85
24
18
21
107
134
100
156
81
145
62
39
22
63
32
26
97
135
127
179
109
16
3
30
50
130
111
4
105
92
110
103
133
141
68
172
171
98
120
58
162
118
91
165
154
10
67
37
175
71
53
15
112
64
66
69
2
144
169
143
125
52
78
42
182
94
83
84
87
82
187
11
185
57
14
116

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
10 0.3
11 0.3
12 0.1
13 0.57
14 -0.14
15 0.06
16 -0.15
17 0.18
18 -0.14
19 -0.15
2 -0.57
20 0.14
21 -0.15
22 0.14
23 0.3
24 0.46
25 0.05
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.02
30 0.19
4 -0.84
41 0.15
44 0.15
48 0.15
5 -0.66
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.57
7 -0.41
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 4 cation
3 6 7 24 cation
5 3 6 7 23 24 rings
6 12 14 16 18 19 21 rings
6 25 26 27 28 29 30 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0289FA2600000001

> <PUBCHEM_MMFF94_ENERGY>
80.7014

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113620084172226057
10280341 67 18201427112794908928
10533779 1 18271514343204201137
10554248 39 17703790258660429286
10816530 90 18412830209599622564
10883706 17 11095882679389084372
10939801 23 18187650245063132732
11297750 10 17756707434286997742
11421887 103 18337097970351045517
11475781 23 17203327862607800654
11607047 141 17897159118074589938
11646440 116 13695584451580306372
12013929 112 18200612358236810532
125118 31 18409167718828461144
12522641 68 17988923388246221119
12661589 4 9871470885978750164
12895837 130 18411138074004838455
12975358 362 18264224547190449989
13627175 4 10375872987429232749
13668630 136 9151172043561498239
13782708 43 9439399112636085727
14251757 52 18408886230597583560
14294032 229 18200308952276676542
14428016 167 7997673287351387601
14617042 71 18271249314638409809
14747282 540 18411420596859371324
14931854 50 16845297137243017451
15183329 4 14548745005789922678
15350500 55 18412261723132202141
1577012 14 18409725192646059934
15803439 3 15769775771016966423
16989713 51 17558824229754354535
16994733 274 18410289241741753530
17134984 74 9943806690955302220
1768 4 18272941514493212169
19302320 297 18187086169907290508
2026 5 9079111151574873097
21033648 29 18333455330765518079
21095123 293 18260835946868967660
21298829 104 18343018904204170165
21585482 111 18408045108582387316
21585482 310 11314308321603256570
23522609 53 17678463189609992702
23569943 247 8790879684696537277
23576562 1 15912463836487743521
24771293 8 18407759257455326245
25025965 108 11530760475057438977
25242607 90 11819284373315229685
2747138 104 13190328072608427726
2748736 6 18341887498091036862
2835820 25 15575264378284534309
2835820 40 18121501516918650228
312425 54 16950280723930153306
3504750 166 11891338656434532323
3663271 9 17749104543308608298
3918712 181 18202279243202422624
393628 194 18411136940239402765
406291 66 8214142949787712141
4073 2 18408889555462401379
4169191 19 18412546501213453333
4403749 210 18410013239783050639
504843 32 17989202690101446183
54039377 194 10953739980401737298
5470011 282 12535340225091343875
5718773 13 9223237333848251620
59682541 52 16128388060459531574
6289498 60 18259987033445030929
636775 8 10809614884453371704
6712543 237 16298391262306197267
9689198 14 18334583450958760806

> <PUBCHEM_SHAPE_MULTIPOLES>
578.45
29.91
3.45
1.54
23.22
0.84
-0.24
32.1
-5.17
0.16
1.57
-2.14
-0.03
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1243.944

> <PUBCHEM_SHAPE_VOLUME>
320.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$