HMDB0061542 RDKit 3D PE(MonoMe(13,5)/MonoMe(9,5)) 141142 0 0 0 0 0 0 0 0999 V2000 2.4974 4.9585 4.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 5.3500 5.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 5.7362 4.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 6.1353 5.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 5.0469 5.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 3.8181 5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 2.6660 5.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 1.7557 4.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 0.3749 4.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 2.4188 3.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 1.8222 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 0.9009 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 0.2603 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 -0.7162 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8022 -0.4136 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 -1.6121 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 -1.9558 -2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 -3.2046 -2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -3.6098 -4.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -3.8337 -4.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 -4.8052 -3.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -6.2380 -3.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7978 -7.0244 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -8.2456 -2.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -6.3646 -0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 -6.9300 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 -5.8419 1.2632 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8329 -5.3334 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -4.3706 2.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -4.0022 3.2939 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.2292 -5.2114 3.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 -2.7561 2.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -3.5437 4.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -3.4982 5.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -3.1030 6.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -4.0481 7.6379 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -4.9053 0.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -4.6499 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -5.3363 2.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 -3.7731 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.2862 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 -1.6660 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 -0.2310 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 0.7264 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 0.5463 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 1.5733 -2.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 1.6488 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 2.7533 -3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 3.5147 -3.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 4.3427 -4.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 5.3791 -5.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 4.8668 -6.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 3.7044 -7.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 3.9894 -6.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 2.7870 -7.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 4.1072 -3.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 3.0733 -3.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 2.4960 -2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 3.6114 3.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 5.3023 5.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 5.4394 3.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 3.8553 4.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 4.5924 6.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 6.2453 6.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 4.9452 3.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 6.6633 4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 6.9995 5.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 6.4936 4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 5.4764 6.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1876 4.7746 6.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 2.4837 6.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 -0.0519 3.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 -0.2269 5.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 0.4136 5.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 2.7130 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.3773 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 1.5026 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 0.0973 2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 1.1024 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 -0.2680 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -1.6654 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -1.0454 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 0.4663 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 -0.3663 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5245 -1.4158 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -2.4999 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -2.0935 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 -1.0958 -3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 -2.8788 -3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 -4.0157 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 -4.5092 -4.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 -2.7812 -4.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -2.8903 -3.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -4.2038 -5.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -4.8823 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -4.4673 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 -6.3380 -3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 -6.7311 -4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -7.4817 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 -7.6509 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 -6.3639 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -6.2171 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -5.0377 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -2.3216 2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -4.4504 5.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -2.7126 4.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -3.1596 7.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 -2.1009 6.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -5.0213 7.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -3.8209 7.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6377 -4.0408 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -3.8426 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -2.1560 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -1.8881 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5736 -2.1752 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -2.0332 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 -0.0167 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 0.0364 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 0.6643 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 1.7481 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -0.4479 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 0.4895 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 2.5899 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 1.5321 -3.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3368 0.7363 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 1.9744 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 5.8586 -5.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 6.1828 -5.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 4.5194 -7.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 5.7122 -7.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 2.7978 -6.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 3.4636 -8.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 4.8890 -7.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 4.1930 -5.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8972 2.2400 -6.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 2.0713 -7.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4712 3.0328 -7.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 4.6159 -4.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 2.9281 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 1.4062 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 2.8539 -2.7034 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 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 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 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 27 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 50 56 2 0 56 57 1 0 57 58 1 0 10 59 1 0 59 6 1 0 57 48 2 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 7 71 1 0 9 72 1 0 9 73 1 0 9 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 22 97 1 0 22 98 1 0 26 99 1 0 26100 1 0 27101 1 1 28102 1 0 28103 1 0 32104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 51127 1 0 51128 1 0 52129 1 0 52130 1 0 53131 1 0 53132 1 0 54133 1 0 54134 1 0 55135 1 0 55136 1 0 55137 1 0 56138 1 0 58139 1 0 58140 1 0 58141 1 0 M END