52646428
  -OEChem-04192414513D

 50 53  0     0  0  0  0  0  0999 V2000
    1.4711   -3.8273   -0.5721 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -2.3419    0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    0.1359   -0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802    1.7846   -0.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    2.0471    0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -0.5510   -1.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    0.5644   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    2.6592    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    0.7525   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    4.0235    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    2.1535   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -0.2538    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    4.3663   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    3.4208   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292    5.0589    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -0.8916   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033   -0.5965    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -1.9140   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -2.8664   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -1.8721   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847   -1.5769    1.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063   -2.2147    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -2.5377    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -1.6927   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.3786    1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838   -0.6885    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526   -1.3744    2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.5294    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017    1.1407   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    1.4116   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -0.3656   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    5.3786   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    3.7604   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    6.0389    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    5.1801    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    4.7472    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -0.6346   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -0.1107    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -2.3442   -2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -3.5429   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -2.3678   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424   -1.8442    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704   -2.9780    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -1.8070   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -3.0269    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -1.2509    3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    0.2294    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    1.8536    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    0.7011    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    1.7033   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  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  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52646428

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.33
10 -0.09
11 -0.18
12 0.05
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 0.57
19 0.29
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.1
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 0.28
3 -0.36
30 0.15
31 0.37
32 0.15
33 0.15
37 0.15
38 0.15
4 0.33
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.49
7 -0.09
8 0.14
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 6 donor
3 4 5 8 cation
5 4 5 7 8 9 rings
6 12 16 17 20 21 22 rings
6 23 24 25 26 27 28 rings
6 4 8 10 11 13 14 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>
3

> <PUBCHEM_CONFORMER_ID>
0323521C00000001

> <PUBCHEM_MMFF94_ENERGY>
91.5555

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18337941321084737134
10165383 225 17632303393283921286
10305334 12 17263546108237475944
10369192 42 16555340657670848760
10670039 82 18337118878477293006
10906281 52 18268429028220316493
1100329 8 18050850210761957374
11115154 58 17627469854807203365
12553582 1 18411129277489459150
12788726 201 18335699429733795114
13140716 1 18049451631776396719
140371 6 18266740182417617021
14787075 74 18040723618439105082
14840074 17 18272089430850920623
14955137 171 18338811124865858038
15927050 60 17547014486316378606
19315092 285 16516226467151365418
19319366 153 17896882260930909422
21421861 104 18266203736907521185
21796203 349 18119556428833538992
23558518 356 17762604097807920519
23559900 14 17978792307233780782
25019877 29 17632012057241453198
3187 122 18265033769950367201
392239 28 18333455326638868954
463206 1 18120659281813930242
469060 322 17983259807803407663
508706 21 17764863598630148190
5265222 85 16889495580682788804
5309563 4 18410012182086400777
6004065 56 18411410727530361591
9777508 108 17691407404315692313
9896288 288 18269558252542758696

> <PUBCHEM_SHAPE_MULTIPOLES>
573.97
8.86
6.17
1.48
1.07
7.39
0.48
-5.58
2.17
-0.6
-0.12
0.3
-0.82
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1242.298

> <PUBCHEM_SHAPE_VOLUME>
315.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$