3246907
-OEChem-10181912123D
59 59 0 1 0 0 0 0 0999 V2000
0.3390 -4.5061 0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -1.9096 2.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 -1.2021 -1.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7395 1.3267 2.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 3.3102 1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0543 -2.1299 0.2632 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9158 -0.9358 0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7484 -3.2286 -0.4430 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2425 -1.6270 0.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2205 -2.9585 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3994 -1.8617 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 -0.1485 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 -0.8182 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 0.9840 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 -0.5767 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 1.1050 -1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4511 0.4659 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8046 0.6823 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0151 2.2859 -1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6470 1.7065 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4642 1.9219 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0148 1.8982 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6202 1.2372 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8681 2.8909 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1663 2.0882 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2562 -2.4590 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 -0.2559 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6008 -3.1986 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 -1.0345 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 -3.7765 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 -2.8512 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9688 -2.8004 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2766 -1.5626 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2421 -0.8275 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 0.2973 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7041 0.1449 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 -1.1408 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 -5.1677 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 -2.3592 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7940 1.7859 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 0.3185 -2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5962 0.1296 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8892 1.4063 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3456 -0.2708 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6545 1.0191 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 2.7522 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6446 3.0493 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1173 2.6661 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7809 1.3730 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0674 2.8379 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8715 1.2597 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8883 2.2553 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5412 0.9380 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0664 0.2932 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6763 0.9968 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0416 2.5452 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8409 3.0139 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3845 3.8719 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 1.8753 2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 15 2 0 0 0 0
4 25 1 0 0 0 0
4 59 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 3 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3246907
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
7
54
21
35
26
32
47
16
8
10
40
19
23
31
20
59
18
4
36
43
38
11
30
22
53
15
45
33
51
34
27
55
52
25
57
28
24
2
9
44
14
39
58
3
56
17
13
41
6
50
37
5
48
49
46
12
42
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
12 0.14
13 0.06
14 -0.29
15 0.45
16 -0.29
17 0.06
19 0.14
2 -0.68
23 0.06
25 0.66
3 -0.57
38 0.4
39 0.4
4 -0.65
40 0.15
41 0.15
5 -0.57
59 0.5
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 16 19 21 23 hydrophobe
4 17 18 20 22 hydrophobe
5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
3
> <PUBCHEM_CONFORMER_ID>
00318B3B00000001
> <PUBCHEM_MMFF94_ENERGY>
33.1426
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.956
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17614002885059102526
10674148 151 17895762911435041996
12422481 6 17531791516186461708
12661589 4 8646473138185522937
14294032 229 18194977450827775747
15420108 30 18336260236251187567
17810953 82 18335140890817151718
20554085 129 18343861130079339737
21424621 283 18341895254923435564
3411729 13 18186527591813318703
3459 39 18338221773716722260
5385378 56 18333731299651527686
59682541 52 15123511401853121017
7970288 3 8790620207455587464
9849439 229 18411697703668783059
9862522 239 17751616936110150166
9981440 41 18335707195103770923
> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
19.32
4.47
1.53
42.86
2.7
0.23
-27.45
3.09
-2.81
0.38
-2.6
-0.77
-1.09
> <PUBCHEM_SHAPE_SELFOVERLAP>
945.836
> <PUBCHEM_SHAPE_VOLUME>
292.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$