HMDB0094983 RDKit 3D TG(i-12:0/i-12:0/16:0) 131130 0 0 0 0 0 0 0 0999 V2000 -3.2296 -1.1186 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -2.5335 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 -3.2300 2.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 -3.2677 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 -3.9658 2.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -3.9773 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -4.6864 2.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -6.0714 3.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 -7.2353 2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -7.2060 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 -6.5685 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -6.4201 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -5.9383 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -5.7109 -3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 -4.5234 -3.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -3.2659 -3.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 -3.3638 -3.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 -2.0509 -2.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -0.8908 -2.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -0.9942 -2.1159 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8928 -1.5258 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.7404 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 -0.1855 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -0.3864 -0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 0.6460 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 0.9941 2.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.8138 3.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 2.1058 3.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 2.9172 3.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 4.3090 2.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 5.0863 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 6.4679 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 6.4526 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 5.7746 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 7.8822 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 0.1633 -2.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 0.2571 -2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.8143 -3.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 1.4069 -2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 2.7341 -2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 2.7721 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 4.1153 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 4.4447 -1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 3.4168 -1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 3.8840 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 2.9352 -2.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 3.4413 -3.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 2.5088 -4.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 3.5021 -5.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 -1.0237 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -0.5662 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 -0.5656 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 -3.1195 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6504 -2.5416 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 -2.6884 3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 -4.2582 2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -3.6994 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -2.2049 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 -3.3501 3.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 -4.9693 2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 -2.9017 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 -4.3281 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -4.6558 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 -4.0225 3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -6.2978 4.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 -6.1662 3.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 -7.5709 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -8.1675 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -6.6518 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 -8.2187 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -5.6714 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -7.3190 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -7.4436 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4163 -5.8307 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 -5.0129 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -6.7671 -2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -6.6049 -3.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -5.6226 -4.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -4.4272 -4.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -4.7200 -2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -0.5987 -3.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 -0.0764 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -1.7491 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 -2.5680 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 -1.7790 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 1.6153 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 0.1590 2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 1.6376 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.0818 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 1.2465 4.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 2.7820 3.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 2.6121 4.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 1.1246 4.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 2.4211 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 3.0026 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 4.8463 3.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 4.1545 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8302 4.5612 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 5.1384 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 7.0396 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 6.9671 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 5.8834 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 4.7844 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 5.6562 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 6.4551 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 7.9479 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 8.5857 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 8.0955 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3009 1.4690 -3.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8203 1.2546 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 2.9774 -3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 3.5395 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 2.0148 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 2.6376 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 4.0206 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 4.9044 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 5.4193 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 4.5620 -2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 2.4859 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 3.1979 -0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 4.9186 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 3.8421 -3.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 2.8913 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 1.9503 -3.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 4.4513 -3.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 2.0997 -3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.6954 -4.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 3.0881 -4.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 4.4754 -5.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 3.4202 -6.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 2.6983 -5.3095 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 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 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 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 20 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 19 81 1 0 19 82 1 0 20 83 1 6 21 84 1 0 21 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 34103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 35108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END