11012859
  -OEChem-09042105253D

 49 50  0     0  0  0  0  0  0999 V2000
    3.2447    2.4659    1.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    3.6087   -0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -0.9189   -1.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596    0.0503    0.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545    2.1708   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0099    0.7629    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8728    2.8891   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    2.9927    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.3612   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    1.6491    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -4.0576    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    2.3018   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -4.3629    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    0.3155    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -1.7846   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    0.3057   -1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -0.7387   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -2.6142    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    1.6567   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    3.7056    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -3.6532    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -1.3725    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -2.8387    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -2.1725   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    2.0938   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7425    0.8085    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4564    0.1826   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5998    3.8839   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877    2.3229   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6613    3.0083   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7646    3.0636    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375    4.0112    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313    2.5574    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421    0.1430    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -4.6753    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -4.3445   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -5.4420    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891   -4.1080    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -0.1476    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331   -2.1611   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -0.2213   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -2.2823    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    2.1746   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    4.0189    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    4.4694    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -3.8532   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.1800    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -2.6469    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -2.3605   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11012859

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.08
11 0.14
12 0.08
13 0.14
14 -0.15
15 -0.18
16 -0.15
17 0.62
18 -0.29
19 -0.15
2 -0.36
20 0.56
21 -0.29
22 -0.14
23 -0.15
24 -0.15
3 -0.57
34 0.37
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
48 0.15
49 0.15
6 0.3
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 5 7 8 hydrophobe
4 11 13 18 21 hydrophobe
5 1 2 10 12 20 rings
6 9 10 12 14 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00A80AFB00000001

> <PUBCHEM_MMFF94_ENERGY>
39.2835

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18341049631576447088
10842077 115 17244669344249566157
10937287 8 18337952414837894506
11059845 2 18049416418283465000
11720765 8 18059025969442959926
12107183 9 18190722315575106498
12925494 130 18334298639662710915
133061 13 17195431341163219928
13617811 41 17832421274212851831
13878862 14 18116979010780835359
13944108 23 18191876621667293470
13965767 371 17969208088334923942
14223995 32 18339920528430869376
14251764 75 18340215162828321659
14429114 114 18411698824776495137
14468879 13 18115595974986844763
14848178 96 18411419543963882090
155225 5 17689718979615739620
15961568 22 15890811471807963656
16988056 13 18196089937351156398
21049683 118 17241046501477308307
21388113 180 18410295839149175337
21591340 35 18409729552059016786
21857420 4 17981340997384515190
22122407 14 18195257620397503819
245318 6 18187944862665356887
376196 1 18410013264329306898
5047190 36 16903020132240092801
5312510 48 18338518517744898451
550186 83 16515688844556362804
5895379 119 17396429776808759348
9849439 229 18264484155807505579
9982175 5 14975118125887297866

> <PUBCHEM_SHAPE_MULTIPOLES>
471.32
15.68
6.51
1.28
27.64
2.07
-0.17
-17.56
-2.8
-4.62
1.72
-0.97
-0.76
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.784

> <PUBCHEM_SHAPE_VOLUME>
271.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$