Mrv1652307012117483D 147150 0 0 0 0 999 V2000 0.0197 5.2309 -2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 3.8215 -2.8015 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3914 3.1678 -2.1131 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5466 4.1110 -2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 1.8059 -2.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7164 1.0536 -2.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 1.0849 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 0.1145 -0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3735 2.0463 -0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7311 2.5339 0.9602 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4862 3.5090 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3229 3.1648 2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 4.1439 3.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8406 5.4776 3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5223 6.4766 3.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 5.8104 2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 4.8372 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6251 1.3819 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 2.2929 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7972 -0.0164 0.2155 C 0 0 0 0 0 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1.4742 -6.9685 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -4.8334 2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 -3.2275 0.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 -2.0703 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -2.0544 -1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -0.8293 0.0742 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4712 -0.5013 -0.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -0.2189 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 -0.2593 1.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9254 0.1238 -1.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0287 -0.8252 -2.1742 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1102 -0.6792 -3.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4983 -0.8236 -2.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5647 -0.3156 -3.4909 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 -1.3799 -1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 0.3829 -0.2439 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 1.6374 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 2.6127 -0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8709 1.8771 0.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3345 3.1909 0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9911 0.8865 0.3778 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1513 1.1516 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2800 0.5430 2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3790 0.8010 3.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3581 1.6854 2.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4352 1.9264 3.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2317 2.2941 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1324 2.0227 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 0.3107 -0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9839 1.5847 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 0.2485 -1.3787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 1.0045 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 1.1334 -3.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 5.9473 -3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 5.3062 -1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 5.5253 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 3.2676 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 3.8379 -3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 3.1538 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 4.8306 -3.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 3.4844 -2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 4.5677 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 1.9256 -3.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 0.2711 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 2.8602 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 1.6548 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7433 3.0230 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4326 2.1080 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6643 3.8892 4.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1334 6.1900 4.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 6.8697 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 5.1580 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4991 2.2445 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3546 2.0783 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 3.3455 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 -0.7490 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3655 -0.4801 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8221 -2.0925 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8965 -2.8433 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5493 -1.3289 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5035 0.0987 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8633 -0.9968 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9706 -2.9846 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6141 -1.3370 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0944 -2.6594 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -4.4652 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 -4.4612 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -2.7907 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 -4.8284 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 -5.1445 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 -3.7871 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9080 -2.9523 -3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -1.6156 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 -2.9690 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -5.0616 3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -5.3580 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 -5.4378 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -7.1702 2.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -7.5216 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -7.2636 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -3.8263 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 -5.4452 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -4.8258 3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -4.1240 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 -0.8093 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -0.4692 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 1.1272 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 -0.8692 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0978 -1.8858 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -1.5230 -3.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9913 0.2269 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5111 0.6633 -3.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3838 -0.8906 -3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4296 -0.3702 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6065 1.6865 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2727 3.6267 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5959 -0.1292 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2580 0.8752 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5509 -0.1560 2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4870 0.3315 4.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4283 2.6828 4.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9889 2.9766 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1024 2.5414 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 0.1560 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 2.3119 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 2.0645 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 1.4212 1.1057 H 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 50 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 2 0 0 0 0 46 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 5 1 0 0 0 0 17 11 1 0 0 0 0 33 27 1 0 0 0 0 68 62 1 0 0 0 0 1 74 1 0 0 0 0 1 75 1 0 0 0 0 1 76 1 0 0 0 0 2 77 1 0 0 0 0 2 78 1 0 0 0 0 3 79 1 1 0 0 0 4 80 1 0 0 0 0 4 81 1 0 0 0 0 4 82 1 0 0 0 0 5 83 1 6 0 0 0 6 84 1 0 0 0 0 9 85 1 6 0 0 0 10 86 1 0 0 0 0 10 87 1 0 0 0 0 12 88 1 0 0 0 0 13 89 1 0 0 0 0 15 90 1 0 0 0 0 16 91 1 0 0 0 0 17 92 1 0 0 0 0 19 93 1 0 0 0 0 19 94 1 0 0 0 0 19 95 1 0 0 0 0 22 96 1 6 0 0 0 23 97 1 0 0 0 0 23 98 1 0 0 0 0 24 99 1 1 0 0 0 25100 1 0 0 0 0 25101 1 0 0 0 0 25102 1 0 0 0 0 26103 1 0 0 0 0 26104 1 0 0 0 0 26105 1 0 0 0 0 30106 1 1 0 0 0 31107 1 0 0 0 0 31108 1 0 0 0 0 32109 1 0 0 0 0 32110 1 0 0 0 0 33111 1 6 0 0 0 34112 1 0 0 0 0 35113 1 0 0 0 0 38114 1 1 0 0 0 39115 1 0 0 0 0 39116 1 0 0 0 0 40117 1 6 0 0 0 41118 1 0 0 0 0 41119 1 0 0 0 0 41120 1 0 0 0 0 42121 1 0 0 0 0 42122 1 0 0 0 0 42123 1 0 0 0 0 43124 1 0 0 0 0 46125 1 1 0 0 0 47126 1 0 0 0 0 50127 1 6 0 0 0 51128 1 0 0 0 0 51129 1 0 0 0 0 52130 1 0 0 0 0 52131 1 0 0 0 0 54132 1 0 0 0 0 54133 1 0 0 0 0 56134 1 0 0 0 0 59135 1 1 0 0 0 60136 1 0 0 0 0 61137 1 0 0 0 0 61138 1 0 0 0 0 63139 1 0 0 0 0 64140 1 0 0 0 0 66141 1 0 0 0 0 67142 1 0 0 0 0 68143 1 0 0 0 0 69144 1 1 0 0 0 70145 1 0 0 0 0 70146 1 0 0 0 0 70147 1 0 0 0 0 M END > NP0003800 > NP-MRD > [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]2([H])C(=O)N([C@@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] > InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/t28-,29-,34+,35-,36-,37+,38+,39-,41+,42+,43+/m1/s1 > ZRKGXBXTXWRIOY-UIULHCEWSA-N > C51H74N8O14 > 1023.195 > 1022.532449095 > 13 > 147 > 108.89538373515128 > 0 > 10 > 0 > 0 > (2S)-N-[(2S,5S,8S,11R,12S,15R,18R,21S)-8-[(2R)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide > 1.83 > 1.095802891333332 > -4.29 > 1 > 4 > 0 > 9.796328001371347 > 9.199344921007967 > -3.6282437993424432 > 336.43000000000006 > 262.87420000000014 > 17 > 0 > 5.24e-02 g/l > (2S)-N-[(2S,5S,8S,11R,12S,15R,18R,21S)-8-[(2R)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]pentanediamide > 0 > NP0003800 > Aeruginopeptin 917S-C $$$$