Mrv1652309042209452D 43 44 0 0 1 0 999 V2000 3.2203 -1.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -1.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -2.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 -1.0218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3461 -0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 0.5261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3098 0.3993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5103 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 1.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 0.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 1.9441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6857 2.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 2.9182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3194 2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 3.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 4.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 1.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 2.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 3.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 2.6722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7075 1.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 1.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 1.2731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3506 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 0.4897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2247 0.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 -0.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 0.0418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3186 -0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -1.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5108 -0.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -1.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 0.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 4 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 4 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 1 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 4 42 1 0 0 0 0 42 43 2 0 0 0 0 M END > NP0190978 > NP-MRD > CC(C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](C[C@@H](C)C(O)=O)OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O > InChI=1S/C29H47N5O9/c1-15(2)22-27(39)33(8)23(16(3)4)28(40)32(7)18(6)24(36)30-12-11-21(35)43-20(14-17(5)29(41)42)26(38)34-13-9-10-19(34)25(37)31-22/h15-20,22-23H,9-14H2,1-8H3,(H,30,36)(H,31,37)(H,41,42)/t17-,18+,19+,20+,22+,23+/m1/s1 > PQDFKLRXDHJLPB-FJEIJJERSA-N > C29H47N5O9 > 609.721 > 609.337378113 > 10 > 90 > 62.367832438129426 > 1 > 3 > 0 > 0 > (2R)-3-[(3S,6S,9S,16S,21aS)-1,10-dihydroxy-5,8,9-trimethyl-4,7,14,17-tetraoxo-3,6-bis(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid > 0.23514194520842782 > 0 > 2 > -1 > 3.9462533418988555 > 2.8706977908187485 > 5.3664736335433565 > 189.71 > 153.92210000000003 > 5 > 0 > (2R)-3-[(3S,6S,9S,16S,21aS)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid > 0 > NP0190978 > (2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid $$$$