CDK 2/12/10,15:28 63 67 0 0 0 0 0 0 0 0999 V2000 -2.1030 1.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1236 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 0.8577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 1.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 2.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 -0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 3.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 2.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 2.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1064 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -0.9023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 4.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 -1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 -1.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 0.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 4.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 4.5319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 -2.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 2.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0104 -2.5627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -3.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 3.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -4.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -0.8817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 2.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 4.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 2.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 -0.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -4.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -4.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -2.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 -1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2711 -3.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5009 2.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 1.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -4.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -2.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 -4.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 -4.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 6 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 1 0 0 0 24 33 1 6 0 0 0 25 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 29 37 2 0 0 0 0 30 38 1 0 0 0 0 31 39 1 6 0 0 0 32 40 1 0 0 0 0 34 41 2 0 0 0 0 35 42 1 0 0 0 0 38 43 2 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 40 47 2 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 42 50 2 0 0 0 0 43 51 1 0 0 0 0 43 52 1 0 0 0 0 45 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 53 57 2 0 0 0 0 54 58 1 0 0 0 0 55 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 2 0 0 0 0 59 62 1 0 0 0 0 59 63 2 0 0 0 0 7 8 1 0 0 0 0 21 23 2 0 0 0 0 31 34 1 0 0 0 0 44 48 1 0 0 0 0 48 51 2 0 0 0 0 M CHG 1 7 1 M CHG 1 15 -1 M CHG 1 26 -1 M CHG 1 36 -1 M CHG 1 46 -1 M CHG 1 49 -1 M CHG 1 56 -1 M CHG 1 60 -1 M CHG 1 62 -1 M END > CHEBI:58561 > precorrin-3A(7-) > Heptaanion of precorrin-3A. > 3 > precorrin-3A > C43H43N4O16 > 871.81870 > 871.27125 > -7 > C\C1=C2\[NH2+]\C(=C/C3=N/C(=C\c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O > InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 > AILJETHLKULYHE-IHDLTXBCSA-G $$$$