Mrv1652306202121443D 84 88 0 0 0 0 999 V2000 -4.0597 -0.3412 -4.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 0.7074 -3.3094 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5786 2.0603 -4.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 0.7844 -2.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 1.3572 -1.2198 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4621 0.2566 -0.1609 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4440 -0.9185 -0.3047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6356 -2.0025 0.7986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2481 -2.5857 1.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3294 -2.0695 -0.0007 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5193 -3.0480 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -2.0195 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7911 -2.9017 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -2.9550 1.2984 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0547 -1.7701 0.6825 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6221 -1.8895 0.8019 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0166 -1.9074 2.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 -3.1816 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2664 -0.6251 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6909 -0.7061 0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -0.3449 -1.2543 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2630 -0.1652 -1.2946 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4711 -1.3717 -0.7278 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5196 -2.5264 -1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -0.9381 -0.4697 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2242 -0.3735 -1.7045 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2674 -0.0205 -1.4917 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9064 -0.6256 -0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6551 0.3378 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 -0.2477 -0.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4793 -0.7801 -1.4749 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7765 -1.3361 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 0.3290 -2.5277 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7177 -0.0630 -3.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 -0.0804 -4.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 -0.4348 -5.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 -1.3255 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 2.8586 -3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 2.3546 -4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 2.0304 -4.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 2.1051 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 1.9060 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 0.7274 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -1.3952 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 -2.7887 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -1.5885 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -2.2308 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 -3.6795 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -4.0301 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -2.7055 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 -3.2324 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -3.6806 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -2.9866 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 -3.9080 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -0.9103 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -1.8763 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 -1.0444 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 -2.8141 2.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -3.2862 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7217 -4.0802 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1783 -3.2034 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 0.2467 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9558 -1.3324 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 0.5668 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -1.1355 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 0.0360 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 0.7384 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 -2.8371 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -3.4155 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -2.2243 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -0.0890 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 0.5339 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 -1.0749 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 -0.3501 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 1.0715 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 0.0368 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 0.4128 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 1.3559 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 0.5726 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 -1.0159 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8688 -1.6043 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9520 -1.9900 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0614 1.2203 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5059 -0.1905 -2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 1 0 0 0 0 7 6 1 0 0 0 0 13 12 2 0 0 0 0 19 20 1 0 0 0 0 25 12 1 0 0 0 0 23 24 1 6 0 0 0 16 15 1 0 0 0 0 16 17 1 1 0 0 0 23 22 1 0 0 0 0 7 44 1 6 0 0 0 23 15 1 0 0 0 0 16 18 1 0 0 0 0 25 26 1 0 0 0 0 15 55 1 1 0 0 0 12 10 1 0 0 0 0 25 71 1 1 0 0 0 27 26 1 0 0 0 0 28 29 1 1 0 0 0 27 28 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 28 10 1 0 0 0 0 6 30 1 0 0 0 0 21 19 1 0 0 0 0 4 2 1 0 0 0 0 21 22 1 0 0 0 0 30 31 1 0 0 0 0 19 16 1 0 0 0 0 2 33 1 0 0 0 0 31 33 1 0 0 0 0 23 25 1 0 0 0 0 2 1 1 6 0 0 0 15 14 1 0 0 0 0 2 3 1 0 0 0 0 10 9 1 0 0 0 0 31 32 1 0 0 0 0 9 8 1 0 0 0 0 33 34 1 0 0 0 0 8 7 1 0 0 0 0 6 43 1 1 0 0 0 7 28 1 0 0 0 0 10 11 1 6 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 19 62 1 1 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 13 52 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 20 63 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 6 0 0 0 33 83 1 1 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 32 82 1 0 0 0 0 34 84 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 M END > NP0036605 > NP-MRD > [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])C([H])([H])[C@@]2([H])C1(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]2([H])C([H])([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C3([H])[H] > InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24+,25+,28-,29+,30-/m1/s1 > NIFGYDXBCZOSPH-ZXKQILIMSA-N > C30H50O4 > 474.726 > 474.37091009 > 4 > 84 > 56.528830914295675 > 1 > 3 > 0 > 0 > (3S,4R,6S)-6-[(1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,2-dimethyloxepane-3,4-diol > 5.40 > 4.337966613666667 > -5.05 > 0 > 5 > 0 > 14.982234995632087 > 13.045844692219887 > -0.8066195861033053 > 69.92 > 136.862 > 1 > 1 > 4.27e-03 g/l > (3S,4R,6S)-6-[(1R,2R,5S,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,2-dimethyloxepane-3,4-diol > 0 > NP0036605 > toonaciliatavarin D $$$$