170459497
  -OEChem-07222408093D

 55 58  0     0  0  0  0  0  0999 V2000
   -1.1053    3.1536   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    0.5391    1.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    1.7774    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -1.0091   -1.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625   -0.8533   -0.3403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.6443    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    0.1706    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    1.9365    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -0.0684   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    2.2793    0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445   -0.0278   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.6297   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -1.5754    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    1.4244   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    2.2360    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998   -0.4118    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    0.6440   -1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085   -2.3767   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    1.2549    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -2.1556    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7936   -0.4986   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552    1.2833   -1.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -3.7582   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    1.8943    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -3.5370    1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    1.9085   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -4.3382    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0135   -0.9137   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0128   -1.2520    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    1.8241    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -0.1553   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.5539    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295    2.7017    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    2.2010   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    0.0773   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    1.5327   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    1.8514   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    2.1690    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    3.2915    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    1.0533    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8165    0.3026    0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -1.3817    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388    0.1720   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -1.9451   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    1.2429    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -1.5580    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -1.2119   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    0.4709   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018    1.2964   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -4.3825   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358    2.3766    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -3.9886    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2554    2.4057   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -5.4137    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8991   -1.5522    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  2  0  0  0  0
 19 45  1  0  0  0  0
 20 25  2  0  0  0  0
 20 46  1  0  0  0  0
 21 28  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 49  1  0  0  0  0
 23 27  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  3  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170459497

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
10
81
39
23
63
22
75
25
36
59
15
48
83
52
41
62
84
18
80
45
71
40
77
56
32
70
53
55
79
21
74
7
50
43
64
9
42
76
27
66
65
51
47
19
72
67
17
46
26
78
54
28
14
12
29
20
61
82
37
13
44
68
30
5
31
60
57
49
58
33
69
4
2
73
24
6
11
3
34
8
38
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 0.58
11 0.23
12 -0.14
13 -0.14
14 0.09
15 0.3
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.69
20 -0.15
21 0.2
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.2
29 -0.18
3 -0.73
4 -0.21
40 0.37
43 0.15
44 0.15
45 0.15
46 0.15
49 0.15
5 -0.21
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.18
6 0.05
7 0.21
8 0.21
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 29 hydrophobe
1 3 donor
4 2 6 7 8 rings
6 12 17 19 22 24 26 rings
6 13 18 20 23 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
0A29016900000001

> <PUBCHEM_MMFF94_ENERGY>
66.2461

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 45 16968007841163518858
10759866 29 18340485569621562942
10940486 97 17405720177606572268
11135926 11 18339626910884930028
11315621 136 18268712706251570734
117089 54 18269562633346538663
12107183 9 9367351418270973988
12422481 6 17702112353225537515
12788726 201 17917997135637505081
13540713 5 18197225741410126344
13617811 41 18334296504721762421
13726171 33 17846230916270644528
14118638 360 18411418389298044457
14617045 38 18271807956010905239
15150948 74 18337949090986316487
15250474 111 18199181798054305240
15537594 2 18201997755092324695
17492 89 18195806263024045091
18335252 98 18259988197934263515
18608769 82 18263081175551254443
19303781 99 18051395297694239575
19319366 153 18409724088808219478
20567600 347 18409167710723810442
20721686 146 13262978346754219462
21054139 6 18341327877380958572
21344244 181 17417827153369128934
21344244 246 18269845221125571654
21403212 168 9511193919189873597
22149856 69 18343304730420582705
22956985 138 17973709300319317610
23559900 14 17912918379970420442
24771750 20 17752778106342006757
25222932 49 18201712972595144589
3004659 81 18266173929185679018
345986 75 17561080277115589059
404807 78 18043819890274770675
44880168 125 16558750092303430973
54076057 255 11167656642460569442
57359948 33 17822563920324679517
57634706 280 18058157496848435064
5912855 24 18199759042012900865
6371380 46 11455893554946343981
67856867 119 18265328422572537776

> <PUBCHEM_SHAPE_MULTIPOLES>
571.01
19.18
4.28
1.37
40.43
4.26
-0.15
1.34
-3.9
-5.56
0.6
-1.23
0.17
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1205.535

> <PUBCHEM_SHAPE_VOLUME>
316.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
