HMDB0061013 RDKit 3D desmethylastemizole 62 66 0 0 0 0 0 0 0 0999 V2000 8.4894 1.0692 1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 0.6128 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0959 1.2600 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 0.8060 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -0.3100 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 -0.8195 -1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -0.1177 -1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -0.2470 -0.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 0.6448 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 0.2099 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 -1.0411 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -0.7273 0.3373 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 0.3626 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 1.2616 1.5742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 2.1551 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 3.2818 2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 4.0508 1.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 3.7061 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 2.5847 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5051 1.8101 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 0.7106 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -0.0005 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 -0.9939 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -2.2463 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -3.1578 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4494 -2.8296 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4347 -3.7166 -0.1918 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -1.5746 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7357 -0.6932 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -2.0472 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 -1.5436 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 -0.9594 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 -0.4852 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3287 1.7506 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6816 2.1180 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 1.3386 -2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5423 -0.6680 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 -1.9164 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 -0.5658 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 0.9551 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.6576 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 0.6853 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 0.9761 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8281 -0.0950 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -1.3752 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -1.3218 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 3.5624 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 4.9363 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8052 4.3150 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1327 2.3726 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -0.5175 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7016 0.6981 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 -2.5745 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 -4.1115 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7827 -1.3368 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9743 0.2842 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -2.9091 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -2.4740 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -2.3021 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -1.6241 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -1.8497 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9446 -1.0234 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 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 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 11 30 1 0 30 31 1 0 5 32 1 0 32 33 2 0 33 2 1 0 31 8 1 0 21 13 1 0 29 23 1 0 20 15 1 0 1 34 1 0 3 35 1 0 4 36 1 0 6 37 1 0 6 38 1 0 7 39 1 0 7 40 1 0 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 11 45 1 0 12 46 1 0 16 47 1 0 17 48 1 0 18 49 1 0 19 50 1 0 22 51 1 0 22 52 1 0 24 53 1 0 25 54 1 0 28 55 1 0 29 56 1 0 30 57 1 0 30 58 1 0 31 59 1 0 31 60 1 0 32 61 1 0 33 62 1 0 M END