HMDB0240234 RDKit 3D Rupatadine 56 60 0 0 0 0 0 0 0 0999 V2000 6.7171 0.0701 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1255 -0.0486 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 -0.7141 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -0.7893 -1.9339 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 -0.2450 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 0.4316 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 1.0300 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 0.1246 -1.2958 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 -0.3808 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 -0.7981 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 0.1764 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9622 0.0126 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 1.0834 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 2.3258 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 3.4576 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3363 3.3084 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 4.7483 -1.0617 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 2.0278 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 0.9150 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -0.3549 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 -1.2458 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -1.7867 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 -3.0448 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -3.6695 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 -3.0966 2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 -1.9049 1.5474 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -1.2569 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 1.2784 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 0.4915 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 0.5133 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9259 1.1431 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 -0.2447 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5836 -0.5871 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 -1.1598 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -0.3240 -3.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 1.3019 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 2.0060 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -1.2520 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.3958 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -0.9135 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -1.7590 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 2.3284 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 4.4445 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7821 1.9606 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -0.8568 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7478 -0.1144 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6498 -2.0722 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 -0.6725 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 -3.4280 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -4.6347 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -3.6706 2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 1.8966 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 1.8006 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 -0.4267 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 1.1617 -2.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 1.0179 0.8336 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 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 11 28 1 0 28 29 1 0 6 30 2 0 30 2 1 0 29 8 1 0 27 12 1 0 19 13 1 0 27 22 1 0 1 31 1 0 1 32 1 0 1 33 1 0 3 34 1 0 5 35 1 0 7 36 1 0 7 37 1 0 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 14 42 1 0 15 43 1 0 18 44 1 0 20 45 1 0 20 46 1 0 21 47 1 0 21 48 1 0 23 49 1 0 24 50 1 0 25 51 1 0 28 52 1 0 28 53 1 0 29 54 1 0 29 55 1 0 30 56 1 0 M END