70692100
  -OEChem-04252410323D

 58 61  0     0  0  0  0  0  0999 V2000
   -5.1479    0.7210    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018   -0.7608   -0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0795    0.2339   -0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -1.3514   -0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4488    0.2498    0.8916 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    0.3786    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -0.7320   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.3359    1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809   -0.8127   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -0.7382   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -1.3400    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276    0.6071   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -1.3430    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.1152   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    0.4714    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -2.4392   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -0.2493    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3877    1.4875   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    0.8439    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.4418   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -0.2519    0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1149    1.3520    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -1.3482   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -0.3528   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488   -0.7623   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967    0.2942   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0378    1.2401   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0105    2.2023   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3874    1.2012    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7026    2.1896    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    0.3722    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503    1.3276    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    0.1803   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -1.5871   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559   -0.5221    1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    1.2509    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -0.7238   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   -1.7950   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.2742   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616   -1.3493   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.7904    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -2.3678    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910    1.2423   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    0.0664    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -3.2962   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.6108    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670    1.8861   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661    0.7355    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -3.3027   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    0.6306    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1611    1.6420    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627   -2.1878   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0347   -1.6749    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -1.0201   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4908    1.2429   -2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2284    2.9612   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8984    1.1474    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4647    2.9300    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 52  1  0  0  0  0
  5 26  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  2  0  0  0  0
 17 46  1  0  0  0  0
 18 22  2  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70692100

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.27
11 0.14
12 0.1
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 0.12
24 0.57
25 0.2
26 0.17
27 -0.15
28 -0.15
29 0.16
3 -0.84
30 -0.15
4 -0.55
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.37
55 0.15
56 0.15
57 0.15
58 0.15
6 0.27
7 0.27
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 3 cation
1 4 donor
1 5 acceptor
6 12 14 15 18 19 22 rings
6 13 16 17 20 21 23 rings
6 2 3 6 7 8 9 rings
6 5 26 27 28 29 30 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>
5

> <PUBCHEM_CONFORMER_ID>
0436AD0400000001

> <PUBCHEM_MMFF94_ENERGY>
92.3071

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967813817839260803
10029044 110 18412267224563692041
10299344 5 10663829581349394606
10533779 47 14779544535158653248
106641 1 14201397196468889594
11135609 99 9439108871889236289
11181472 205 18336828598332269962
11386260 185 16271919450225305344
11409948 35 18338799997856217094
11409948 41 15051465869154123060
11456790 92 15285360613289576125
11534866 41 11025788796376637264
11607047 141 18041835114154720474
11607047 74 10807349950947310858
11973864 220 17774449261941387889
12013929 2 18202568385533947746
12089408 11 18114177562343015930
12498461 61 11602823522912392353
12522641 33 17203331091516178254
12539745 222 7925641003271048015
12592606 108 11600003254122157875
12838862 33 18342166769891871488
13383668 90 14476953477573516197
13530399 1 18042129903134695812
13553643 46 17676201399275778484
14117953 113 17489591186371418160
14344974 52 17988919016195378507
150020 25 16630522959810867898
15247644 1 10159710084474257780
15347590 135 15140676952333437941
15419008 145 15791727469674298765
155225 1 18409729548149073417
15690457 1 10879995757259995836
15706992 2 17822019708786048975
1577012 14 18409721855810346959
16087824 20 18412544284757445841
16728433 110 9079112247033886262
16991971 28 11383828281744241567
1754911 235 16917348138669649753
1818759 1 10231755595634135677
19302320 297 17530970206892006804
19315958 150 18334014973947432222
20505436 4 18260259759135666042
20721686 146 18339638920689968373
20771845 65 9007048080847319035
21095086 128 10159701291920724236
21095123 293 18186521007707965325
21360443 89 8718826474690615476
21362267 313 18188484675936013594
232437 2 10087641506996034945
23576562 1 16486395724425489281
246663 6 8862946082736263626
249057 3 17632013147751214522
306946 40 17275092965283665544
3178227 256 14345791670074494162
3383291 50 8790593828789861165
3711267 37 18334305253475354477
3991529 128 18187373133429932561
44280117 145 18341893048439595039
4516262 110 18338231571017211263
4760202 170 16988554754406718832
57303763 39 11170211851760053352
57359948 33 18411145728105682350
59682541 35 12901545745365913657
636775 8 10519984885480751341
6673363 416 18060698391480616529
9953998 17 15430037681988079827

> <PUBCHEM_SHAPE_MULTIPOLES>
591.59
41.45
2.05
1.21
0.85
0.25
-0.06
-33.69
-1.4
2.98
-0.37
-0.88
-0.25
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1263.193

> <PUBCHEM_SHAPE_VOLUME>
325.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$