71165134
  -OEChem-05072406403D

 57 61  0     0  0  0  0  0  0999 V2000
    0.9314   -5.5993   -0.0816 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -0.7366   -0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    2.3856   -1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -0.7650    0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2989   -0.4776    0.5683 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116    0.4023    0.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.7814    0.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.7824   -2.8854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.6649   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -0.1935    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -1.1691   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.7074    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -0.7876    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    0.6063    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -2.0086    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    0.4642   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    1.8440    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.9527    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    0.3322    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -3.2389    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2245    1.5599   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    2.9398    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -3.1546   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    2.7978    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.5819    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -4.4247   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -4.3822   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    2.5698   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    1.7981    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051   -0.7871   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    3.7740   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    3.0025    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665    3.9904    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -1.2567   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.3813   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    0.8981    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -0.4902    2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -2.2482   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   -1.0189   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879   -0.2393    2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.7858    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    2.0006    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233   -3.3014    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1827    1.5266   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639    3.9038    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -3.1487   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5238    3.6518    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -5.3033   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    1.0422    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1399   -1.8146   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0192   -0.1429   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8344   -0.5768   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    4.5494   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    3.1714    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    4.9282    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    0.9630   -3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4503   -3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 32 33  2  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71165134

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.19
10 0.37
11 0.37
12 0.37
13 0.41
14 0.1
16 0.08
17 -0.15
18 0.31
19 0.62
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
26 0.19
27 -0.15
28 0.08
29 -0.15
3 0.02
30 0.28
31 -0.15
32 -0.15
33 -0.15
4 -0.84
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.84
53 0.15
54 0.15
55 0.15
56 0.36
57 0.36
6 -0.62
7 -0.62
8 -0.82
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 5 cation
3 4 6 13 cation
3 6 7 19 cation
6 14 16 17 21 22 24 rings
6 15 18 20 23 26 27 rings
6 25 28 29 31 32 33 rings
6 4 5 9 10 11 12 rings
6 6 7 13 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
043DE4CE00000008

> <PUBCHEM_MMFF94_ENERGY>
144.1109

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.85

> <PUBCHEM_SHAPE_FINGERPRINT>
10258939 38 17679879373060507667
10411042 1 17834957469454746298
10595046 47 18343294856696644885
10763959 59 17973445399974189757
10937287 8 18339644559085091890
11331351 85 17482839956932156778
12107183 9 17478612309480977915
12166972 35 17984419642430816419
12422481 6 17676477372030175540
12633257 1 16516244162284858968
13590594 115 17760940540820178440
13965767 371 18115014329736836132
14040221 304 17897699133852015047
14068700 675 17912924989825122410
14294032 229 17905339772353014402
14790565 3 18267303316891160008
15082195 135 18411693254219599999
15198563 99 17404025215343663334
15420108 30 18264759038911003330
15439362 3 18340488963294624932
15538507 32 17403174197996940295
15840311 113 18190465957752369173
16988056 13 18192152590564794500
17844677 252 18340492145612261707
19053607 189 18410845568956851193
19319366 153 18271799163791298903
19427546 62 18410007775592782522
1979834 28 18186808005880678301
20567600 9 18337689537116652452
21033648 144 18040989683188968741
21033648 29 17095520639993363253
21133410 127 18040719156042939188
21133410 90 16755487137753937766
21304303 282 17912350228859440510
22149856 69 18264511593197712403
23559900 14 18336831870833943451
23929065 36 17335885164598418234
245318 6 17824276001252454685
376196 1 18334579066008402234
4058900 60 18337398226980864288
44317340 157 18337397037691953433
44880168 125 13407612477878727744
513532 50 18273222980358184116
5171179 24 18045775689801245541
6058803 2 18058726889368616867
6523845 18 17906495269243009824
6695519 79 18127710424398703859
67856867 119 18341610352900263995
9981440 41 18337113491833819513

> <PUBCHEM_SHAPE_MULTIPOLES>
635.21
14.64
6.21
1.39
21.44
4.63
-0.46
-12.61
-1.56
-9.64
-0.26
-0.2
-0.81
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1405.292

> <PUBCHEM_SHAPE_VOLUME>
340.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$