HMDB0304862 RDKit 3D Berotralstat 67 71 0 0 0 0 0 0 0 0999 V2000 -3.1680 -0.0696 -4.6206 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 0.3800 -3.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 0.9388 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 2.1075 -2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 2.6263 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 1.9807 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 0.8166 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8276 0.1269 1.3985 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9177 -0.1648 2.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0335 -0.8008 1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1147 -1.2274 2.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8255 -0.2251 3.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5483 -0.8825 2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 -0.9251 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9695 -2.2332 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -3.1992 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 -2.8247 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -3.7479 0.0817 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -1.4950 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -1.2332 -0.8748 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 0.0069 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 1.0808 -0.7364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 0.0563 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 -0.2213 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -0.1257 -4.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 -0.3401 -5.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 0.6438 -6.3934 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -0.2570 -5.9769 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 -1.5714 -5.9770 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7936 0.1899 -3.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 0.3009 -2.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 0.5990 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8783 1.6390 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6973 1.9808 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 1.2393 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 0.1891 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 -0.6371 2.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7001 -0.2463 3.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -0.1338 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -0.5854 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 0.3216 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 2.6036 -2.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0867 3.5475 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 2.4291 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 0.9338 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 -0.5434 3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4601 -0.1051 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 -1.6649 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 -2.2406 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1826 -0.4969 4.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 0.8169 3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7589 -0.3682 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3561 -1.6245 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 -2.5429 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 -4.2172 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.0819 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -0.4552 -3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 2.2396 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 2.8026 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2261 1.4618 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 -0.4739 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 -1.6945 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2063 -1.1257 3.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3381 0.2383 4.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 -0.9660 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 0.4368 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.6120 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 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 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 25 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 2 0 19 40 2 0 7 41 2 0 41 3 1 0 13 11 1 0 40 14 1 0 31 23 1 0 39 32 1 0 4 42 1 0 5 43 1 0 6 44 1 0 8 45 1 1 9 46 1 0 10 47 1 0 10 48 1 0 11 49 1 0 12 50 1 0 12 51 1 0 13 52 1 0 13 53 1 0 15 54 1 0 16 55 1 0 20 56 1 0 24 57 1 0 33 58 1 0 34 59 1 0 35 60 1 0 37 61 1 0 37 62 1 0 38 63 1 0 38 64 1 0 39 65 1 0 40 66 1 0 41 67 1 0 M END