10801442
  -OEChem-04262407453D

 40 40  0     1  0  0  0  0  0999 V2000
   -0.8186   -1.1656   -0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.7202   -0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    0.8558    0.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -3.1850    0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.8555   -1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    2.0369    0.4876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    2.9010   -0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.5919    0.2357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0812    1.1582   -0.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5360    0.5525   -0.2482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1354   -0.8510    0.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1738   -0.2931    0.3092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0747   -1.9212   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -2.0608    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    2.3076   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -2.4502   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    3.2712    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -3.8834    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    1.7083    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    1.2123   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    0.5714   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -0.9174    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.3604    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    2.4287    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -1.9410   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -1.7613    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    2.8403   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918    3.5701   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.8355    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -2.7385   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -2.1500    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -2.3178   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -1.7680    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -3.8507   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    3.3785    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    4.2479    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    2.8982    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -4.5844   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -4.1356   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -4.0279    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10801442

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
39
41
32
25
47
59
63
45
53
52
61
54
20
35
10
11
58
15
60
9
44
38
57
48
24
29
14
30
40
22
43
16
56
26
49
8
17
33
27
13
18
19
62
3
36
46
5
2
37
12
21
55
23
4
6
7
28
51
50
34
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.28
15 0.57
17 0.06
2 -0.56
24 0.37
27 0.36
28 0.36
29 0.4
3 -0.68
34 0.4
4 -0.68
5 -0.57
6 -0.73
7 -0.99
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A4D12200000001

> <PUBCHEM_MMFF94_ENERGY>
31.0742

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458887565418027
1100329 8 18196093231553915481
11578080 2 17386830743454862790
11680986 33 18411410687799054289
12553582 1 18121493562095392106
12839892 36 18123731300496588146
13140716 1 18411143532786809547
13380535 21 18338524139709486785
14178342 30 18267582597123810329
14790565 3 17331971521516166000
15042514 8 17112687649744267130
16945 1 18410007698277680561
193761 8 18410854365138426105
19591789 44 18051415368444678054
20028762 73 16758892312470382958
20510252 161 17117751450540721314
20600515 1 17913210854142137202
20671657 1 18412268302679474681
20905425 154 18341339980187075990
21029758 11 18051965931295699357
21029758 27 18046078055255757605
21339142 51 17904479602030213380
21501502 16 18412826914989967127
21650355 55 17978220561598403914
2297311 6 17837499553275606166
2334 1 18266458887713156547
23366157 5 18187082871255621618
23402539 116 17622435464901760220
23559900 14 18340476794813804298
2748010 2 18338237180069874351
3250762 1 18409438176818678597
350125 39 18193564363627305509
43471831 8 18194399124495081218
45790113 53 18264777554056366097
589210 1 18410577283696896961
59755656 215 18337107985522254254
7364860 26 18412544301804783496
81228 2 17695639446014580002

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
5.91
4.98
0.73
0.73
0.13
-0.04
-3.67
-0.02
3.92
0.32
0.19
0.24
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.522

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$