70458727
  -OEChem-04192408523D

 64 66  0     0  0  0  0  0  0999 V2000
    2.5116    4.4415   -1.3025 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857   -1.2351    2.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.5292    1.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -2.9541   -0.7974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -1.2578   -0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    2.9873    0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -1.6087   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -3.5177   -0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -0.6741   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -2.6465   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -3.8229   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -3.5061   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -3.7377    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -0.3969   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -3.4610    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.0286    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -0.5759    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    0.6400   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245   -0.9994    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885    0.2821    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031    1.4982   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803    1.3191    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.3401    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566    1.0526    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399    0.8789   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    2.3040    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    2.1303   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    2.8428   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    2.5751    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    3.9980   -3.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    3.6033    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -1.1581   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -1.6449   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -3.6183   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -4.5202   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -0.5179    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    0.2988   -1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -3.0620   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.6914    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -3.7371   -2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -4.8748   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -2.4870   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -4.1680   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -4.7820    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -3.1256    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -3.6729    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -4.1559    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -1.8412   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -1.9070    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -1.3633    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    0.7880   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917    0.1452    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3319    2.3042   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123    1.9875    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    0.5732    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    0.3549   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    2.5322   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    3.8946    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    4.8835   -3.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    3.2264   -3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    3.6389   -3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    3.8063    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    4.5276    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    3.2274    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 30  1  0  0  0  0
  2 19  2  0  0  0  0
  3 29  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  6 58  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 19  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  2  0  0  0  0
 18 51  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 29 31  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458727

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.33
10 0.37
11 0.27
14 0.1
16 0.06
17 -0.15
18 -0.15
19 0.42
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 0.12
27 -0.15
28 0.1
29 0.57
3 -0.57
30 0.23
31 0.06
4 -0.81
5 -0.84
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.37
6 -0.55
7 0.27
8 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 cation
1 5 cation
1 6 donor
4 12 13 15 16 hydrophobe
6 14 17 18 20 21 22 rings
6 23 24 25 26 27 28 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04331D6700000001

> <PUBCHEM_MMFF94_ENERGY>
88.2447

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18269857367118790966
10688039 33 18047749291708880974
11059048 146 17975981178281541892
11513181 2 17415272837069810631
11828042 279 18336249208109099637
12633257 1 18189596311502858490
12788726 201 17989213616023122825
13726171 33 17624725700473392009
14114206 34 17116903172581891742
14251757 5 17549000187020735148
14790565 3 18048880994121847748
150020 26 18411410696684563425
151778 21 18336827592924878829
15264996 151 17972041344635522017
15264996 154 18269293291261822375
15297060 5 17988930006726799170
16992727 255 18190757512800552740
18785283 64 18409735041064209119
19311894 1 17912375517531725686
19319366 153 18044935924762553240
20764821 26 18343867736171486295
22121540 332 17102315849111420770
23559900 14 18059868241692403014
3052486 1 17982460299999518086
3298306 158 18343581880491585943
338550 245 18055075363327735169
373842 8 18053663577892726217
4573279 73 18057021701637960855
46939830 39 17896322424543740804
550186 83 18044073697256452234

> <PUBCHEM_SHAPE_MULTIPOLES>
615.13
10.21
6.68
1.88
12.69
0.27
-0.36
-2.6
0.98
-6.15
-2.54
-0.94
-1.01
-2.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1263.768

> <PUBCHEM_SHAPE_VOLUME>
355.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$