HMDB0028918 RDKit 3D Isoleucyl-Tryptophan 46 47 0 0 0 0 0 0 0 0999 V2000 -3.2177 1.6506 -1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 1.4196 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 0.1812 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 0.1712 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -1.1111 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -2.1624 0.1409 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 -1.3863 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 -2.2771 0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 -0.7208 -0.4437 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -1.0035 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 0.2824 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 0.3370 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 0.1215 2.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 0.2303 2.5313 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 0.5097 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8572 0.7223 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 1.0142 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 1.0887 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 0.8778 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 0.5819 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -1.4748 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -1.4409 -2.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 -1.9702 -1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 0.7720 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 2.4405 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 2.0893 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 1.5129 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 2.2855 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9450 0.1418 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 0.3496 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7826 -0.8513 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0008 0.8742 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 -1.1631 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 -3.0662 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 -2.1692 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 0.0001 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -1.7926 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 1.0786 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 0.5909 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -0.0910 3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 0.1142 3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 0.6541 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 1.1890 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 1.3157 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 0.9325 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 -2.8489 -0.5270 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 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 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 10 21 1 0 21 22 2 0 21 23 1 0 20 12 1 0 20 15 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 6 34 1 0 6 35 1 0 9 36 1 0 10 37 1 0 11 38 1 0 11 39 1 0 13 40 1 0 14 41 1 0 16 42 1 0 17 43 1 0 18 44 1 0 19 45 1 0 23 46 1 0 M END