162677482
  -OEChem-04242409523D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.4110    1.4087   -1.1655 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -0.8468    0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -1.7806    0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576    0.2063    0.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844   -0.8626   -0.3731 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.8850   -0.7236 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.8214   -0.2065 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767   -1.4384    0.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670    0.3011    0.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7414    1.2819    0.7663 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.4501    2.1751    0.7931 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.5289    1.1792   -0.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8741    1.9799    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    0.3805   -0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421    1.0301    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    0.2807   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -2.1516    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -2.1710   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.3064   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -0.9256   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    0.1834   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    0.3693   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9713   -0.8145    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336   -0.6764    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    0.5214    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    1.8337   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.3192    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4609    2.8629    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -0.5878   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    0.9531   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472    1.5780    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315    0.3771    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -3.0508   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -2.1516    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479   -2.3927   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -2.9662   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    1.2397   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    0.3009   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    1.8345   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741    0.8481   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    1.2555    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8 24  3  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 23 25  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
162677482

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.69
11 -0.37
12 0.06
14 0.36
15 0.36
16 0.57
17 0.18
18 0.3
19 0.48
2 -0.57
20 0.05
21 -0.14
22 0.44
23 0.57
24 0.68
25 0.31
3 -0.57
39 0.37
4 -0.84
5 -0.66
6 -0.49
7 -0.57
8 -0.56
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
1 8 acceptor
3 4 8 24 cation
5 1 7 20 21 22 rings
5 4 12 13 14 15 rings
6 5 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
09B242EA00000001

> <PUBCHEM_MMFF94_ENERGY>
42.3915

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18041002855985806973
10076449 9 11674885480884174669
10299344 5 17967254212995417414
10533779 47 18338246959236440411
10917259 128 16844171130399719643
11135609 187 13110972994237877821
11135926 11 18114172017672410879
11456790 92 18342738516149513776
11524674 6 17846779645903957702
12166972 35 16732982042431409212
12236239 1 18186804724472377236
12373685 5 16917058937173524767
125118 31 18273217525312231664
12616971 3 17604146038060966638
12838862 33 18410565160202329741
13668630 136 13262670427019768880
13673619 4 13334737951306960999
13782708 43 12685079410959387865
14429380 56 13470397877764309898
14444916 359 16660646236811700755
14729087 3 17775568628853695017
14767858 380 11312057639003456485
15131766 46 16126381584904646952
15142383 8 17418093218013671712
15183329 4 12391517472996638111
15348495 7 18129094701184761458
15439362 3 18058738984049816175
15461852 350 17632294610560325237
1577012 14 18187932832098139300
15979999 66 11455884742233044827
1818759 1 15719397204825534640
18335252 98 11530482233689272560
20105231 36 16370727015548015466
20554085 129 16702294633797763878
21033648 29 17703212014749978960
21130935 74 18337669832149739042
21150785 3 9583517620352019528
21267235 1 17894629237077749750
21304253 13 18411139160320782709
21344244 181 14562526254842776136
21403212 168 18334576820520792333
21591340 7 18412541016772000087
21756936 100 18273494568873774647
21774942 28 17203338753806457873
21781055 127 18264227836675560220
21792934 111 18410571743236791909
22224240 67 18407479968965199567
22896161 15 8502655900232245678
23035841 295 18113898277556779654
23081809 10 18265332983363615246
23424782 7 11169916099694488710
23522609 53 17677919965856143997
23559900 14 18189888885565988276
23845131 108 17687739441863471237
246663 6 14996285812012500817
2838139 119 16271933714281186841
300161 21 13686300197281672324
3009799 131 15770059432147561403
3633792 109 17632305522917572942
4073 2 18115873069655945858
4093350 32 17845939532756889678
4325135 7 9079115562057048938
5104073 3 18115579344825540208
5381727 24 18272089405914553567
5385378 56 18335422322697178467
59755656 520 17968094257133189411
6004065 56 8790878580214357446
6058803 2 17682694161407881783
636775 8 11242257333552350209
7226269 152 17988650701104016785
9995097 26 8718536230023981345

> <PUBCHEM_SHAPE_MULTIPOLES>
466.75
23.65
1.98
1.08
2.69
0.27
0.03
-4.64
10.78
1.61
0.27
-0.43
-0.27
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
970.148

> <PUBCHEM_SHAPE_VOLUME>
265.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
