Mrv1652307042106593D 81 81 0 0 0 0 999 V2000 0.1593 0.0325 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -0.5377 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 -1.0205 -2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 -0.9870 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -1.5027 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -1.4712 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 -1.9964 -2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 -2.0023 -2.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6894 -1.4866 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9326 -1.5211 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9084 -2.1483 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3884 -0.9954 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6248 -1.1456 1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5777 -0.3312 1.9115 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0998 0.1550 3.1451 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4734 1.6381 2.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1532 0.0811 4.3039 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7883 -1.2473 4.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -0.6430 -2.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 -0.1661 -1.3964 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7984 0.8421 -2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 -1.3200 -1.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5485 -2.3464 -0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -0.8993 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 -1.9704 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6026 0.2754 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 0.8854 0.7560 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1377 2.0916 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 0.0632 1.1624 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9602 0.6631 1.9519 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6968 1.7321 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4538 3.0850 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2210 4.0053 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2370 3.6544 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4619 2.3200 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7060 1.3780 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -0.5208 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 1.0934 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -0.0701 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -1.4535 -3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -0.5883 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -1.9197 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 -1.0454 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 -2.4116 -3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1127 -2.4258 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9437 -1.0568 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9061 -2.2710 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4959 -3.1844 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9898 -1.5660 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -0.2007 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0589 -0.3995 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7413 1.8343 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6881 2.3158 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3917 1.8665 3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6095 0.5010 5.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2538 0.6724 4.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 -1.2680 5.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -1.0347 -3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 0.3417 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 0.7420 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 1.8733 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 0.5711 -3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -1.6779 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -3.1246 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2735 -1.8457 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 -2.2533 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9582 -2.9326 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 0.9865 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 1.4021 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0878 1.9248 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 3.0449 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3854 2.0882 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4448 -0.7388 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2841 -0.4446 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7001 -0.1733 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6118 0.9603 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6859 3.3902 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0997 5.0812 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8201 4.4090 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2575 2.0171 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8784 0.3275 0.2418 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 2 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 31 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 1 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 1 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 6 0 0 0 23 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 1 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 36 81 1 0 0 0 0 M END > NP0014011 > NP-MRD > [H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])/C(=C(\[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H] > InChI=1S/C32H45NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h7-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)/b8-7+,12-9-,15-11+,24-21+,26-16+,28-22+/t25-,27+,29-,31+/m0/s1 > LCADVYTXPLBAGB-VQMVHRQNSA-N > C32H45NO3 > 491.716 > 491.339944313 > 3 > 81 > 61.43044061020662 > 0 > 3 > 0 > 0 > (2E,4Z,6E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide > 6.32 > 6.358968304666667 > -5.88 > 0 > 1 > 0 > 16.16395324712373 > 15.039230498042883 > -0.1265180617091134 > 69.56 > 158.54469999999995 > 14 > 0 > 6.48e-04 g/l > (2E,4Z,6E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide > 0 > NP0014011 > Phenalamide A3 $$$$