CDK 1030232201 110113 0 0 0 0 0 0 0 0999 V2000 4.0556 -1.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -1.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0396 -0.6799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 -1.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 -2.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -2.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 0.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 -2.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 -3.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 1.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 -3.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 1.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 2.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4007 -2.6215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 -3.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 3.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2187 -2.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1571 -3.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 3.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 3.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3902 -3.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0097 -2.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0709 -4.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 4.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 4.7672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 2.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7543 -1.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3053 -3.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7384 -5.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 5.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4342 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1201 -3.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 6.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 5.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9534 -2.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0327 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4947 -3.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7035 -2.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 6.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 6.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 6.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 5.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5349 -0.2347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6457 -1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3096 -3.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1991 -4.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4386 -2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 7.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 6.0163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9286 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4304 -1.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8287 -4.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7183 -5.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 7.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 7.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6822 0.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2039 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6019 -0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0435 -1.7384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5331 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9457 8.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0324 7.7715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 7.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3543 2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0008 1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 7.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3759 2.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5842 1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6751 7.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1997 2.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2682 3.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3810 1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7614 8.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4863 7.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0339 4.5129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0751 3.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5946 0.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9645 2.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2640 7.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6787 5.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3301 4.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9890 7.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5996 8.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3932 5.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2114 5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1371 4.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4384 7.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6435 6.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1146 8.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8526 6.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3920 5.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4502 9.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2941 8.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7235 7.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9652 10.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8092 9.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9533 7.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3647 7.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1448 10.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 35 40 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 2 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 42 48 2 0 0 0 0 43 49 2 0 0 0 0 43 50 1 0 0 0 0 44 51 1 0 0 0 0 44 52 1 0 0 0 0 46 53 1 0 0 0 0 46 54 1 0 0 0 0 47 55 2 0 0 0 0 47 56 1 0 0 0 0 48 57 1 0 0 0 0 50 58 1 0 0 0 0 52 59 2 0 0 0 0 52 60 1 0 0 0 0 53 61 1 0 0 0 0 54 62 1 0 0 0 0 55 63 1 0 0 0 0 56 64 2 0 0 0 0 58 65 1 0 0 0 0 58 66 1 0 0 0 0 61 67 2 0 0 0 0 61 68 1 0 0 0 0 62 69 2 0 0 0 0 62 70 1 0 0 0 0 63 71 2 0 0 0 0 65 72 2 0 0 0 0 65 73 1 0 0 0 0 66 74 1 0 0 0 0 68 75 1 0 0 0 0 68 76 1 0 0 0 0 73 77 1 0 0 0 0 75 78 1 0 0 0 0 76 79 1 0 0 0 0 77 80 1 0 0 0 0 78 81 2 0 0 0 0 78 82 1 0 0 0 0 79 83 1 0 0 0 0 80 84 2 0 0 0 0 80 85 1 0 0 0 0 82 86 1 0 0 0 0 82 87 1 0 0 0 0 83 88 2 0 0 0 0 83 89 1 0 0 0 0 85 90 1 0 0 0 0 86 91 1 0 0 0 0 87 92 1 0 0 0 0 90 93 1 0 0 0 0 90 94 1 0 0 0 0 91 95 2 0 0 0 0 91 96 1 0 0 0 0 92 97 1 0 0 0 0 93 98 2 0 0 0 0 93 99 1 0 0 0 0 94100 1 0 0 0 0 96101 1 0 0 0 0 97102 1 0 0 0 0 100103 2 0 0 0 0 100104 1 0 0 0 0 101105 1 0 0 0 0 103106 1 0 0 0 0 104107 2 0 0 0 0 105108 1 0 0 0 0 105109 1 0 0 0 0 106110 2 0 0 0 0 55 57 1 0 0 0 0 64 71 1 0 0 0 0 96 99 1 0 0 0 0 107110 1 0 0 0 0 M END > CHEBI:213410 > WAP-8294Ax9 > 2 > 3-[33-(2-amino-1-hydroxy-2-oxoethyl)-12-(2-amino-2-oxoethyl)-6,18-bis(3-aminopropyl)-24-benzyl-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4-methyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid > C72H109N17O21 > 1548.762 > 1547.79839 > 0 > O=C1OC(CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(N(C1C(C)C)C)=O)CCCN)=O)CC=2C3=C(C=CC=C3)NC2)=O)CC(=O)N)=O)CCC(=O)O)=O)CCCN)=O)CC(C)C)CC4=CC=CC=C4)CO)C(O)C(=O)N)CO)CCCC(C)C > InChI=1S/C72H109N17O21/c1-37(2)16-13-19-42-31-55(93)80-53(36-91)69(106)88-58(60(97)61(76)98)70(107)87-52(35-90)62(99)78-34-56(94)79-49(29-40-17-9-8-10-18-40)66(103)84-48(28-38(3)4)65(102)81-45(22-14-26-73)63(100)82-46(24-25-57(95)96)64(101)86-51(32-54(75)92)68(105)85-50(30-41-33-77-44-21-12-11-20-43(41)44)67(104)83-47(23-15-27-74)71(108)89(7)59(39(5)6)72(109)110-42/h8-12,17-18,20-21,33,37-39,42,45-53,58-60,77,90-91,97H,13-16,19,22-32,34-36,73-74H2,1-7H3,(H2,75,92)(H2,76,98)(H,78,99)(H,79,94)(H,80,93)(H,81,102)(H,82,100)(H,83,104)(H,84,103)(H,85,105)(H,86,101)(H,87,107)(H,88,106)(H,95,96) > XLRIHWZYAMJBJR-UHFFFAOYSA-N $$$$