Ketcher 09031810442D 1 1.00000 0.00000 0 53 63 0 0 0 999 V2000 0.3546 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 -1.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5881 0.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1193 2.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 -1.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5965 0.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7637 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6865 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 1.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0210 1.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 2.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 2.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6702 -0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3427 -1.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 0.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9438 0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4582 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9845 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8837 -0.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6944 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6428 1.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5590 1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -1.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 -0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0466 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4055 0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2552 1.7171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 1.5993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -0.5507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 -2.4986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -2.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3764 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 -0.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -1.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5827 2.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 0.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -1.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 9 7 2 0 0 0 10 8 2 0 0 0 11 7 1 0 0 0 12 8 1 0 0 0 13 9 1 0 0 0 14 10 1 0 0 0 16 15 1 0 0 0 6 23 2 0 0 0 23 21 1 0 0 0 24 11 2 0 0 0 25 19 1 0 0 0 25 23 1 0 0 0 26 17 1 0 0 0 27 18 1 0 0 0 27 24 1 0 0 0 28 22 1 0 0 0 28 26 1 0 0 0 29 12 2 0 0 0 30 20 1 0 0 0 30 26 1 0 0 0 31 13 2 0 0 0 31 24 1 0 0 0 32 14 2 0 0 0 32 29 1 0 0 0 33 18 1 0 0 0 33 28 1 0 0 0 34 17 1 0 0 0 35 19 1 0 0 0 36 27 2 0 0 0 36 34 1 0 0 0 25 37 1 0 0 0 37 38 1 0 0 0 39 2 1 1 0 0 39 30 1 0 0 0 40 15 1 0 0 0 40 20 1 0 0 0 40 29 1 6 0 0 41 35 1 0 0 0 41 40 1 0 0 0 42 3 1 0 0 0 42 33 1 0 0 0 42 34 1 0 0 0 43 4 1 0 0 0 43 31 1 0 0 0 43 36 1 0 0 0 44 16 1 0 0 0 44 21 1 0 0 0 35 44 1 0 0 0 45 32 1 0 0 0 37 45 1 0 0 0 41 45 1 6 0 0 46 38 2 0 0 0 47 5 1 0 0 0 47 38 1 0 0 0 48 22 1 0 0 0 39 48 1 0 0 0 39 49 1 0 0 0 41 49 1 0 0 0 25 50 1 1 0 0 51 34 1 0 0 0 35 52 1 1 0 0 37 53 1 1 0 0 M END > CHEBI:141961 > Villalstonine > 2 > C41H48N4O4 > 660.846 > 660.36756 > 0 > C/C=C\1/CN2CC[C@]34CC5C6CC7(C8=C(CC(C6CO[C@]5(C)O[C@]94[C@@]2(C[C@@]1([C@@](C(=O)OC)(N9C%10=CC=CC=C%103)[H])[H])[H])N7C)C%11=CC=CC=C%11N8C)[H] > InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6-/t25-,26?,28?,30?,33?,34?,35-,37-,39+,40-,41-/m0/s1 > XXNYZYBYNFRERU-UILZBOIPSA-N $$$$