HMDB0015632 RDKit 3D Temsirolimus 160163 0 0 0 0 0 0 0 0999 V2000 -9.1264 2.5539 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7406 2.6629 0.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 2.4396 -0.9937 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5568 3.6989 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7506 4.2228 -0.2508 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0693 5.5058 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 6.0167 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 5.0300 0.9195 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0929 5.0596 2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 3.6675 0.4207 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1116 2.7742 1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9031 3.3114 0.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 3.2860 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 2.2187 -1.4055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 3.9599 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 4.3334 -2.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 4.2857 -0.8833 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 5.6362 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 5.8671 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 5.2587 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 3.7523 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 3.4011 -0.1458 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2196 1.9629 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 1.8695 -1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 1.0266 0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9861 -0.1498 0.7363 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4952 -0.2617 0.8566 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0181 0.6607 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.3413 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 -0.4500 -0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4276 0.6953 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4089 1.2991 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4172 0.3103 -1.2783 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5792 0.2950 -0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8187 0.6477 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8526 0.9723 -2.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0593 0.6628 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3988 -0.6882 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2245 1.0442 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3952 0.1581 -2.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0279 1.6982 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2573 1.6070 1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 -1.0354 -1.4401 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3601 -1.8087 -2.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7554 -3.0385 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -0.7800 -1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 -1.3538 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5832 -2.6295 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -3.3111 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -3.1876 1.7018 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4158 -3.1010 3.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -4.5799 1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -5.2385 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -6.6526 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -4.7043 -0.8711 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5040 -4.7338 -1.9047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -5.5256 -1.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2300 -6.6138 -2.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -6.4784 -3.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -5.9245 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -7.1100 -0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3485 -4.9473 0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2120 -5.7492 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 -4.0321 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4825 -2.6872 0.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3505 -2.3788 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8022 -2.7411 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7283 -1.8175 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6502 -0.4294 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6264 0.3849 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 0.7511 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3880 1.2581 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0537 0.6617 -2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6781 3.2590 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4542 2.6220 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4079 1.5122 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1758 2.2343 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 3.5204 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3415 4.4515 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4905 4.5087 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8508 6.2197 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 5.3123 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1386 5.9222 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0411 7.0588 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 5.4091 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 4.1468 2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 5.9911 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 5.1383 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 2.6455 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 5.6091 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 6.4169 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 5.5117 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 6.9676 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 5.4820 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 5.6933 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 3.4690 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 3.2796 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 3.6060 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 -0.3731 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -1.3006 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 1.7164 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 0.4903 2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 0.3694 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 0.6178 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.2125 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -1.4028 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 0.4078 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 1.5258 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8760 2.1588 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 1.7511 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7385 0.6321 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4936 -0.6485 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7904 -0.9485 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3387 -1.4542 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1472 2.0960 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1532 1.0096 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2922 0.5754 -3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9512 2.7178 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1742 1.5228 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2805 0.9128 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7939 -1.6117 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8293 -3.5304 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -3.6421 -2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4630 -2.8986 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 0.0271 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -1.7402 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -1.3644 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 -1.1771 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 -2.5144 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 -3.1243 2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -3.9876 3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 -2.1560 3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 -5.1600 2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 -7.3148 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -7.0958 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 -6.6288 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -3.6685 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -5.5751 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -4.8383 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 -5.5687 -3.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7959 -6.4013 -3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -7.4101 -4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 -4.4539 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2080 -5.9549 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 -5.2118 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -6.7205 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 -3.8982 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1884 -4.5306 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4507 -1.9607 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -2.9331 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -1.2942 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -2.5003 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9280 -3.7085 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7440 -2.0925 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 0.0558 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2559 0.8646 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 0.5834 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7944 -0.1249 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0289 0.2549 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1274 1.4280 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 1 10 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 37 41 1 0 41 42 1 0 33 43 1 0 43 44 1 0 44 45 1 0 43 46 1 0 26 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 57 60 1 0 60 61 2 0 60 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 65 66 1 0 65 67 1 0 67 68 2 0 68 69 1 0 69 70 2 0 70 71 1 0 71 72 2 0 72 73 1 0 72 3 1 0 12 5 1 0 22 17 1 0 46 30 1 0 1 74 1 0 1 75 1 0 1 76 1 0 3 77 1 6 4 78 1 0 4 79 1 0 5 80 1 1 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 6 9 86 1 0 9 87 1 0 9 88 1 0 11 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 21 96 1 0 21 97 1 0 22 98 1 6 26 99 1 1 27100 1 1 28101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 1 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 6 38112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 43121 1 1 45122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 50129 1 1 51130 1 0 51131 1 0 51132 1 0 52133 1 0 54134 1 0 54135 1 0 54136 1 0 55137 1 1 56138 1 0 57139 1 6 59140 1 0 59141 1 0 59142 1 0 62143 1 1 63144 1 0 63145 1 0 63146 1 0 64147 1 0 64148 1 0 65149 1 6 66150 1 0 66151 1 0 66152 1 0 67153 1 0 68154 1 0 69155 1 0 70156 1 0 71157 1 0 73158 1 0 73159 1 0 73160 1 0 M END