Mrv1652307042107013D 77 81 0 0 0 0 999 V2000 -6.4888 1.8272 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5159 0.9612 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 -0.2754 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 -1.2545 0.4124 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3173 -2.3142 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -1.8753 -0.7275 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2488 -0.8182 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 -0.2304 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0432 -0.6366 -0.7149 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3388 -1.8408 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 -2.2815 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -3.4528 -0.9993 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9888 -3.9756 -2.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -1.5628 0.6823 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2183 -2.1183 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -0.0465 0.4574 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3843 0.3780 -0.1052 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0681 1.2977 0.8816 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3768 1.7595 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 3.0149 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 3.0462 -0.4225 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 1.8462 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8006 1.3350 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0712 0.0389 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0639 -0.7648 0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 -0.2961 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 1.0168 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 1.0488 -1.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 0.5885 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 0.3524 -2.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 0.4309 -0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5927 1.7401 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 2.5071 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 2.2002 1.1793 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1800 1.5922 1.7645 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3688 1.8379 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 2.3764 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 1.4742 1.3381 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8235 0.6980 2.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7277 2.7513 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4338 1.2509 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 2.0407 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9488 -0.6358 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 -0.8643 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 -3.0403 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 -2.8217 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 -1.8118 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3022 -2.6128 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -2.4475 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.4897 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 0.5455 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -0.9284 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -2.2946 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -4.2929 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -3.1514 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2617 -4.6325 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -1.7135 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 -2.2320 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -1.6057 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9576 -3.1660 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 0.3823 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 -0.4807 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 0.8095 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 2.1798 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 3.8617 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5262 3.8357 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5861 1.9533 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0845 -0.3565 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2577 -1.7831 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -0.8763 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 1.7261 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 2.0616 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 3.3101 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 0.5409 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 2.1394 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2347 2.4572 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7760 0.7666 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 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 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 29 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 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 38 2 1 0 0 0 0 31 9 1 0 0 0 0 31 16 1 0 0 0 0 27 19 1 0 0 0 0 27 22 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 1 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 50 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 1 0 0 0 10 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 1 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 61 1 1 0 0 0 17 62 1 6 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 28 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 38 76 1 1 0 0 0 39 77 1 0 0 0 0 M END > NP0014275 > NP-MRD > [H]OC([H])([H])C1=C([H])[C@]2([H])\C([H])=C([H])/C([H])([H])[C@@]([H])(\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[H])C(=O)C([H])([H])C([H])([H])C(=O)[C@]22C(=O)N([H])[C@@]([H])(C([H])([H])C3=C([H])N([H])C4=C([H])C([H])=C([H])C([H])=C34)[C@]2([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C32H38N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-10,13-14,16,18,20,23,26,29-30,33,35,38H,7,11-12,15,17H2,1-3H3,(H,34,39)/b8-6-,19-13-/t18-,20+,23-,26-,29-,30+,32+/m0/s1 > LTGWTFPLXKRKOU-GUVCZSNFSA-N > C32H38N2O5 > 530.665 > 530.278072332 > 5 > 77 > 58.373608289794454 > 1 > 4 > 0 > 0 > (3S,4S,6aS,10S,13R,17aS,17bR)-13-hydroxy-5-(hydroxymethyl)-3-[(1H-indol-3-yl)methyl]-4,10,12-trimethyl-1H,2H,3H,4H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-1,14,17-trione > 3.07 > 3.438415161666667 > -4.90 > 0 > 5 > 0 > 14.29387032702423 > 12.812084689133957 > -1.7333171233053135 > 119.49 > 152.94300000000007 > 3 > 0 > 6.61e-03 g/l > (3S,4S,6aS,10S,13R,17aS,17bR)-13-hydroxy-5-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-2H,3H,4H,6aH,9H,10H,13H,15H,16H,17bH-cyclotrideca[e]isoindole-1,14,17-trione > 0 > NP0014275 > Armochaetoglobin H $$$$