70177800
  -OEChem-05042403433D

 61 64  0     1  0  0  0  0  0999 V2000
   -3.1533    1.6186   -1.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    1.7091    1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7816    3.2297   -0.5643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.2359    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960   -0.2689    0.7884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    0.6485   -0.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565    1.4865    1.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3647    1.5931   -0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0820    1.1563    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    2.2165    0.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1909    3.1003   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6293    1.1787    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007    1.6720   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.6458   -0.6389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9044   -0.8731   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -1.7083    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    1.0728    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -3.2023    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    0.8570   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -3.8706    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -3.9157    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    0.3711   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    1.5471    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -5.2524    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -5.2974   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    0.5746   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -5.9658   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    1.2742    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    1.7493    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    0.0961   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795    0.3132   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644    1.0081    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737    1.1666   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    0.1406    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133    1.1703    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    2.6774    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8446    3.5465   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3788    3.6005    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7006    3.0324   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5095    1.5235    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699    1.6425    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    1.2972    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    1.0856   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6917   -0.7154   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5815   -0.5208    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -1.0757   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -1.2447   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -1.4153    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -1.4626    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.1431   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -3.3250    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -3.4057    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -0.1705   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    1.9558    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103   -5.7727    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -5.8529   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -7.0416   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174    2.2924    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -0.4488   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215   -0.0498   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9621    1.2079    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 12  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 50  1  0  0  0  0
  7 28  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  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 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  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 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 22 53  1  0  0  0  0
 23 29  2  0  0  0  0
 23 54  1  0  0  0  0
 24 27  2  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70177800

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.33
11 0.27
12 0.27
13 0.57
14 0.36
16 0.14
17 0.57
18 -0.14
19 0.12
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
27 -0.15
28 0.31
29 -0.15
3 -0.9
30 -0.15
31 -0.15
32 0.16
39 0.36
4 -0.73
42 0.37
44 0.36
45 0.36
5 -0.99
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
61 0.15
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 acceptor
5 3 8 9 10 11 rings
6 18 20 21 24 25 27 rings
6 19 22 23 26 28 29 rings
6 7 26 28 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
042ED40800000001

> <PUBCHEM_MMFF94_ENERGY>
82.2784

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.004

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18340473569704913351
102385 1 17833833046415175765
10290309 65 18191578653842573485
10369192 42 18261672584727895653
10940486 97 18189060948656882940
11135926 11 18408602549173494229
11136131 41 18187925015912652291
11331351 85 17692248956061416343
11524674 6 18408325488610747953
11796584 16 18411136949313899562
11991303 11 18261396679996278142
12516196 113 9583509923839788005
12522641 33 18410013200573762143
12597179 24 18342742896937241918
13383665 225 17974574903306106212
13540713 4 17986670583916044384
13692114 37 18340204193561365199
14068700 686 18117274744875466789
14444916 359 18411142406898560303
14856354 85 16732991945834949464
14866123 147 18338799043191627491
15064986 266 18270119162185819316
15183329 4 16630519601210362996
15230672 131 18336264558069767082
15347591 1 18266739272649570912
15361156 5 17983852569456334806
15775530 1 17554593372627663641
15927050 60 18412821378440415711
16090146 7 18340786865825521656
16993438 75 18129092489187596486
18681886 176 18259985989725753785
20505436 4 17988353760029461229
21365058 27 18410857638209545415
22224240 67 18411981356568725429
249999 5 18193837037967587171
25019877 29 18335706018203013471
255183 313 18261107495700775901
3383291 50 18411418431815370049
3418910 222 17041199035858641570
4017518 198 18411144610639432918
4046055 4 17905595958757387375
4058900 60 18268999678353786592
4073 2 18341608279027295256
4403749 210 18335414699620760313
4408954 64 17392215305379449507
44426701 170 17912349129913153887
4461854 278 18336562594493060907
4516262 110 18194396702867802013
5265222 85 18337398239407284676
5385378 56 18266747874746222577
563151 40 18343016701439945879
5758199 1 18341616980219885745
59755656 520 18411411813054216261
6009941 240 18272086128812068352
6371380 46 18343299275812168248
6669772 16 18341054003953426671
6698420 124 18202008706963777592
6703917 75 18339372902171972669
9658208 31 18341327877090710944

> <PUBCHEM_SHAPE_MULTIPOLES>
621.9
20.39
6.68
1.11
10.6
16.93
0.08
-21.58
-1.23
-8.56
-0.28
0.77
-0.53
1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1333.629

> <PUBCHEM_SHAPE_VOLUME>
342.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$