HMDB0242370 RDKit 3D Cholylalanine 79 82 0 0 0 0 0 0 0 0999 V2000 6.7876 3.2007 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 2.1150 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 0.9028 -1.2511 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 0.3844 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 0.9584 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 -0.8407 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -1.3639 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -1.7192 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 -2.8084 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -2.2539 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -2.5473 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4741 -2.4280 1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 -1.9832 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -1.1807 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5368 -1.5812 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -2.8095 -0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 -0.5303 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 0.7165 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 0.5551 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2675 1.6417 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5219 2.8419 0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 1.7884 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 0.9471 2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4041 1.0848 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 2.5629 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 0.3013 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 0.8347 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.0810 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 0.2073 1.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -1.3281 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -1.3204 -1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3325 1.8163 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7863 0.6535 0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8433 2.8136 1.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 2.7995 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9546 3.8496 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5095 3.8154 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 2.4822 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 0.4512 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 -0.5976 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -1.6367 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -0.6103 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -2.3269 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -0.8739 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -2.5159 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 -3.0910 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 -3.7587 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 -3.2022 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -3.6158 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -1.8364 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -3.3871 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 -1.6959 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -2.9107 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 -1.4906 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 -1.7748 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 -2.8542 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 -0.3308 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9215 -0.9302 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3688 1.5472 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4192 0.5738 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9858 -0.4268 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2771 1.3055 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0965 2.8804 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8439 1.4583 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 2.8638 2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 -0.1085 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 1.3199 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 3.2379 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 2.7408 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 2.7912 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 0.5150 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 1.8915 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.8808 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 0.5845 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 1.1160 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -1.5971 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 -0.3017 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 -2.0768 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7986 3.1341 1.1246 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 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 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 2 32 1 0 32 33 2 0 32 34 1 0 30 10 1 0 30 13 1 0 26 14 1 0 24 18 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 0 3 39 1 0 6 40 1 0 6 41 1 0 7 42 1 0 7 43 1 0 8 44 1 0 9 45 1 0 9 46 1 0 9 47 1 0 10 48 1 0 11 49 1 0 11 50 1 0 12 51 1 0 12 52 1 0 13 53 1 0 14 54 1 0 15 55 1 0 16 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 19 60 1 0 19 61 1 0 20 62 1 0 21 63 1 0 22 64 1 0 22 65 1 0 23 66 1 0 23 67 1 0 25 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 29 75 1 0 31 76 1 0 31 77 1 0 31 78 1 0 34 79 1 0 M END