46173816
-OEChem-10012102373D
67 72 0 1 0 0 0 0 0999 V2000
2.5477 -1.1206 0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4450 -0.5995 -0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9256 1.8805 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 -1.9934 2.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 1.1613 -2.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6786 -3.5626 -1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 -2.6754 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3217 3.0116 -0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1165 2.1104 2.2382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5341 -0.7134 -0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1947 -0.2776 0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7738 0.0824 -0.5015 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2839 0.1307 -0.1183 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0432 0.1256 -1.2161 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5796 -1.2789 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0516 -2.1538 0.0871 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2783 1.2718 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2438 1.4390 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 0.1390 -1.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3963 -1.3788 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9033 -1.5714 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 -1.4691 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 1.3193 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4553 0.8996 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 0.5120 -1.0479 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9103 -0.6691 -2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7261 1.5320 -1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1339 -2.8104 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -2.9014 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9266 -1.1191 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 2.2164 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 1.4109 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6731 2.8252 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 1.0245 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9163 3.2021 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 -0.7703 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 -1.9921 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -2.8817 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 1.1246 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7177 2.2202 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4562 2.1545 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 1.9653 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8763 -0.3918 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2714 -0.9457 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0869 -2.6159 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 2.1582 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 1.0405 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3698 1.0266 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 0.7071 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5962 1.8670 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 -0.3625 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0122 -1.2940 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8512 -0.0003 -3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 -1.3128 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9009 2.1548 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4700 1.4479 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 -3.0057 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9343 -3.1601 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1330 -3.6316 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7207 -0.1174 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9944 -1.1349 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7545 -1.8261 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9165 1.3347 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4103 -3.9960 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 3.4960 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2008 0.0874 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9793 4.1562 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
3 31 1 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 63 1 0 0 0 0
6 28 1 0 0 0 0
6 64 1 0 0 0 0
7 28 2 0 0 0 0
8 31 2 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 37 1 0 0 0 0
16 28 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 27 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 32 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 31 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 2 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
46173816
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
13
9
3
11
2
12
8
4
5
7
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.3
10 -0.04
11 0.16
14 0.09
16 0.05
19 0.28
2 -0.56
20 0.45
21 0.06
22 0.28
23 0.28
25 0.46
27 0.06
28 0.72
3 -0.43
31 0.66
32 -0.18
33 -0.15
34 -0.01
35 -0.01
38 0.1
4 -0.57
5 -0.68
6 -0.65
63 0.4
64 0.5
65 0.15
66 0.15
67 0.15
7 -0.57
8 -0.57
9 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 22 29 30 hydrophobe
3 6 7 28 anion
5 2 13 15 19 22 rings
5 9 32 33 34 35 rings
6 10 11 12 14 17 18 rings
6 11 12 13 15 20 21 rings
6 3 13 19 23 27 31 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
35
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
4
> <PUBCHEM_CONFORMER_ID>
02C08E7800000001
> <PUBCHEM_MMFF94_ENERGY>
145.6853
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.718
> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17970881424978497640
10863032 1 18413389817419166919
10930396 42 18192407716946533570
11405975 8 18337390427019678027
11578080 2 18413110563051792465
12160290 23 15793446130538956979
12166972 35 13046209620035666991
12422481 6 18263339491826538722
12788726 201 17678752347744975769
13009979 54 14690639120833431742
13140716 1 17968371239441746067
13224815 77 18411421721722979409
13583140 156 18273210889407878556
13911987 19 17912089648666665648
13965767 371 17242150376164049857
14178342 30 18113334228308125389
15131766 46 16556785428228694833
15219462 58 18056229996544585338
17349148 13 17531805886783023743
18393751 57 17836073851323138728
20691752 17 16732984197782434302
21033648 29 18199180875322814752
22149856 69 18042426745699128779
22182313 1 18113624499272447795
22393880 68 18271816734634025294
23557571 272 18114185249943708769
23559900 14 18270394988916532154
238 59 18130803277977495862
460360 51 16588019104735605259
463206 1 17903081031793849955
469060 322 17978773933521541855
495365 180 18342451526534845492
508706 21 17530972371365320243
5104073 3 18260825973669439793
5265222 85 17975430315537677924
5895379 119 17894912944720445404
6086070 43 18202006504056854820
7399639 24 18197218263782210671
9709674 26 18114472239875218503
9981440 41 18197768002553510176
> <PUBCHEM_SHAPE_MULTIPOLES>
667.46
10.37
3.6
2.12
4.96
0.57
0.01
-3.17
0.06
-1.11
-0.05
-1.2
-0.04
2.46
> <PUBCHEM_SHAPE_SELFOVERLAP>
1473.421
> <PUBCHEM_SHAPE_VOLUME>
356.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$