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3.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0104 2.4736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5691 1.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4468 1.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2139 1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9104 1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1624 0.5565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9356 0.8443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3634 0.3510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8319 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1828 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0085 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6414 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 -1.0145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3756 -1.0660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1113 -1.4392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7288 -0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2725 -1.6503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8161 -2.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6395 -2.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -3.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -3.1805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4629 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9166 -3.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2578 -2.6615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9192 -1.7533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6221 -2.1854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6704 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0379 -2.1509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3582 -1.8679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8652 -1.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 -1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 -0.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 -1.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -2.2861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5364 -2.9734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 -3.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 -3.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -3.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -4.5356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 -3.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -2.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 -3.7452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 -2.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 -3.5576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 -1.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 -2.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -1.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 -0.6538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2448 0.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 0.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 -0.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 -0.7568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -0.0180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5245 0.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 -0.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 -0.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 0.6178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8042 1.3051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 1.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 2.0439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8934 2.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 2.7828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 2.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 0.5662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9946 0.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 -0.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 -0.4662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1383 0.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9073 1.8893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3636 2.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0977 1.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1870 2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7536 3.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8890 2.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 2.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8031 3.4102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 3.0845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 2.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 2.5652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 2.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 1.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 1.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 0.7724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 -1.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 -1.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -2.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 -1.5472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1418 -0.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9629 -0.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8224 0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7192 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9908 -1.8119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4464 -1.4225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5182 -0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1522 -1.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3058 -0.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7398 -0.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5632 -0.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3996 0.4626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1269 5.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6228 5.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3209 5.5054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5682 6.0262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9512 5.2955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1851 6.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6264 7.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4314 7.6348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6601 8.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 7.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 8 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 13 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 25 1 0 0 0 0 27 28 1 1 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 34 32 1 0 0 0 0 34 35 1 6 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 46 43 1 0 0 0 0 34 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 6 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 38 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 55 52 1 0 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 55 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 4 0 0 0 63 65 1 0 0 0 0 65 66 1 4 0 0 0 65 67 2 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 4 0 0 0 69 71 2 0 0 0 0 71 72 1 0 0 0 0 73 71 1 0 0 0 0 73 74 1 6 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 75 78 1 0 0 0 0 73 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 82 79 1 0 0 0 0 82 83 1 6 0 0 0 82 84 1 0 0 0 0 84 85 2 0 0 0 0 86 84 1 0 0 0 0 86 87 1 1 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 89 92 1 0 0 0 0 86 93 1 0 0 0 0 93 94 1 6 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 93 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 4 0 0 0 100 98 1 0 0 0 0 100101 1 6 0 0 0 100102 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 22104 1 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 100107 1 0 0 0 0 107108 1 0 0 0 0 107109 1 0 0 0 0 107110 1 0 0 0 0 97111 1 0 0 0 0 111112 1 0 0 0 0 111113 1 0 0 0 0 111114 1 0 0 0 0 82115 1 0 0 0 0 115116 1 0 0 0 0 115117 1 0 0 0 0 115118 1 0 0 0 0 62119 1 0 0 0 0 119120 1 0 0 0 0 119121 1 0 0 0 0 119122 1 0 0 0 0 29123 1 0 0 0 0 123124 1 0 0 0 0 123125 1 0 0 0 0 123126 1 0 0 0 0 126127 1 0 0 0 0 126128 1 0 0 0 0 126129 1 0 0 0 0 129130 1 0 0 0 0 129131 1 0 0 0 0 129132 1 0 0 0 0 27132 1 0 0 0 0 132133 1 0 0 0 0 132134 1 0 0 0 0 11135 1 0 0 0 0 135136 1 0 0 0 0 135137 1 0 0 0 0 138135 1 0 0 0 0 3138 1 0 0 0 0 138139 1 6 0 0 0 138140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 141143 1 0 0 0 0 141144 1 0 0 0 0 M END > DBMET01751 > drugbank > [H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@@]4(O)C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])C(=C([H])C([H])=C([H])C([H])=C([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C(=C([H])[C@]([H])(C(=O)C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H] > InChI=1S/C51H79NO14/c1-30-16-12-11-13-17-31(2)41(62-8)28-37-21-22-50(7,60)51(61,66-37)47(57)48(58)52-23-15-14-18-38(52)49(59)65-42(33(4)26-36-19-20-39(53)43(27-36)63-9)29-40(54)32(3)25-35(6)45(56)46(64-10)44(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-39,41-43,45-46,53,56,60-61H,14-15,18-24,26-29H2,1-10H3/t30-,32-,33-,34-,36+,37+,38+,39-,41+,42+,43-,45-,46+,50+,51+/m1/s1 > VNPBYTOPCULMPL-HOWKTRJGSA-N > C51H79NO14 > 930.186 > 929.550056228 > 13 > 145 > 101.1725030028322 > 0 > 4 > 0 > 0 > (1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35S)-1,18,35-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone > 3.94 > 6.405890790666671 > -5.58 > 1 > 4 > 0 > 13.217078928282415 > 9.132762686712901 > -3.0402406938490585 > 215.65999999999994 > 252.13610000000006 > 6 > 0 > 2.47e-03 g/l > (1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35S)-1,18,35-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0^{4,9}]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone > 0 > DBMET01751 > 11-OH-sirolimus $$$$