5460020 -OEChem-05112416382D 113118 0 1 0 0 0 0 0999 V2000 9.4762 0.3723 0.0000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 -2.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 2.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3938 2.6753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8563 -5.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -0.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2513 -4.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -1.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 5.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2396 5.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4892 -2.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7701 -2.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4505 1.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4015 2.7585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1922 -1.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9720 -0.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4668 0.4070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9384 1.7781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4755 0.4070 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 3.4494 1.8290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 -2.5348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1691 -1.5995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4732 -2.5348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2003 -1.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8985 -0.3624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9298 -0.0942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6777 -3.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9298 0.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7749 -1.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 -3.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8985 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0659 -3.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 -0.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 2.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1356 2.4134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6418 1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4373 3.3822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7772 -1.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4396 3.3822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6647 -4.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0773 -0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7749 2.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0143 -0.0606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2116 -0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0143 0.9416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1320 4.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0438 1.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7438 2.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 4.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 3.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4165 2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8100 1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8128 -0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2574 -5.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2458 5.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7324 1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6907 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5281 1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0846 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5838 -1.3642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1400 -1.9148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -0.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 0.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 -3.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0906 -3.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 -1.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1876 -3.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9680 -4.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 -3.2962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -3.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -2.8916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -1.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 -1.1204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1110 2.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5492 2.2009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3428 0.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0242 0.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 3.0240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2355 2.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 2.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 1.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8259 3.2796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2155 -1.7362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 4.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1486 -3.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 -4.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5692 0.2159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 0.2084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 0.1076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8969 1.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3789 4.6206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6224 4.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3285 4.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 3.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7249 3.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1345 4.4596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1452 2.0689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3546 1.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4056 -0.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0944 -0.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 2.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3972 0.6394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1878 0.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2238 -6.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 6.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0599 -2.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9438 1.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 32 2 0 0 0 0 3 52 2 0 0 0 0 4 54 2 0 0 0 0 5 57 1 0 0 0 0 5109 1 0 0 0 0 6 58 1 0 0 0 0 6110 1 0 0 0 0 7 57 2 0 0 0 0 8 58 2 0 0 0 0 9 59 1 0 0 0 0 9111 1 0 0 0 0 10 59 2 0 0 0 0 11 61 1 0 0 0 0 11112 1 0 0 0 0 12 61 2 0 0 0 0 13 62 1 0 0 0 0 13113 1 0 0 0 0 14 62 2 0 0 0 0 22 15 1 6 0 0 0 15 32 1 0 0 0 0 15 70 1 0 0 0 0 16 22 1 0 0 0 0 16 29 2 0 0 0 0 17 25 1 0 0 0 0 17 31 2 0 0 0 0 18 37 1 0 0 0 0 18 44 2 0 0 0 0 19 43 1 0 0 0 0 19 49 1 0 0 0 0 20 52 1 0 0 0 0 20105 1 0 0 0 0 20106 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 21 30 1 1 0 0 0 22 24 1 0 0 0 0 23 29 1 0 0 0 0 23 33 1 1 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 6 0 0 0 26 28 1 0 0 0 0 26 34 1 1 0 0 0 26 67 1 0 0 0 0 27 32 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 36 1 0 0 0 0 28 38 1 1 0 0 0 29 40 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 35 1 0 0 0 0 33 42 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 46 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 37 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 52 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 39 1 0 0 0 0 37 82 1 1 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 41 1 0 0 0 0 39 51 1 1 0 0 0 39 86 1 0 0 0 0 40 43 2 0 0 0 0 40 87 1 0 0 0 0 41 44 1 0 0 0 0 41 48 1 0 0 0 0 41 88 1 1 0 0 0 42 57 1 0 0 0 0 42 89 1 0 0 0 0 42 90 1 0 0 0 0 43 45 1 0 0 0 0 44 50 1 0 0 0 0 45 47 1 0 0 0 0 45 56 1 6 0 0 0 45 91 1 0 0 0 0 46 58 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 47 49 1 0 0 0 0 47 55 1 1 0 0 0 47 94 1 0 0 0 0 48 53 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 50 2 0 0 0 0 50 54 1 0 0 0 0 51 59 1 0 0 0 0 51 97 1 0 0 0 0 51 98 1 0 0 0 0 53 54 1 0 0 0 0 53 99 1 0 0 0 0 53100 1 0 0 0 0 55 60 1 0 0 0 0 55101 1 0 0 0 0 55102 1 0 0 0 0 56 61 1 0 0 0 0 56103 1 0 0 0 0 56104 1 0 0 0 0 60 62 1 0 0 0 0 60107 1 0 0 0 0 60108 1 0 0 0 0 M CHG 1 19 -1 M END > 5460020 > 1 > 2170 > 17 > 7 > 15 > AAADcfB/vAAAAAAIAAAAAAAAAAAAAWLECBAwAAAAAAAQAAAAAAAAHgAQCAAADyzBgAQDCALAAgCoA6XyXAAAAAAgAgAACAEwAFiAABIAwQAEQAAElQKIAUO82fOfgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 3-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-amino-2-oxo-ethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-14,25-dioxo-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoic acid;nickel > 3-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-14,25-dioxo-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoic acid;nickel > 3-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-14,25-dioxo-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoic acid;nickel > 3-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-amino-2-oxoethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-5,23-dimethyl-14,25-dioxo-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoic acid;nickel > 3-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-azanyl-2-oxidanylidene-ethyl)-18,29-bis(2-hydroxy-2-oxoethyl)-4,22-bis(3-hydroxy-3-oxopropyl)-5,23-dimethyl-14,25-bis(oxidanylidene)-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propanoic acid;nickel > 3-[(1R,3S,4S,5S,8R,11S,15E,17S,18S,19Z,22S,23S,29S)-5-(2-amino-2-keto-ethyl)-4,22-bis(2-carboxyethyl)-18,29-bis(carboxymethyl)-14,25-diketo-5,23-dimethyl-9,26,27,30-tetraza-28-azanidaheptacyclo[19.5.1.13,6.18,11.116,19.01,23.010,15]triaconta-6(30),9,15,19,21(27)-pentaen-17-yl]propionic acid;nickel > InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1 > QFGKGCZCUVIENT-SXMZNAGASA-M > 905.286752 > C42H51N6NiO13- > 906.6 > CC12CC(=O)NC13CC4C(C(C(=N4)CC5C(C6CCC(=O)C(=C7C(C(C(=CC(=N3)C2CCC(=O)O)[N-]7)CC(=O)O)CCC(=O)O)C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni] > C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H]6CCC(=O)/C(=C/7\[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)O)/[N-]7)CC(=O)O)CCC(=O)O)/C6=N5)CC(=O)O)(C)CC(=O)N)CCC(=O)O.[Ni] > 314 > 905.286752 > -1 > 62 > 11 > 0 > 2 > 0 > 0 > 2 > -1 > 1 19 6 > 1 5 255 > 22 15 6 21 30 5 23 33 5 25 66 6 26 34 5 28 38 5 37 82 5 39 51 5 41 88 5 45 56 6 47 55 5 $$$$