HMDB0113823 RDKit 3D PE-NMe(9D5/13D5) 150151 0 0 0 0 0 0 0 0999 V2000 6.0141 -0.8450 6.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 -2.0035 5.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9901 -2.2002 4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 -1.0168 3.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5445 -1.4448 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 -1.7056 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5313 -2.8558 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 -2.7456 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -3.9332 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -3.9537 2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -5.1835 2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -5.1545 3.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 -4.0951 3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -4.1372 4.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -3.2961 4.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 -1.8604 4.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -0.9715 4.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 0.4445 4.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 1.5492 5.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 1.6730 5.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 1.8560 3.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 0.9682 3.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 3.0697 3.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5612 3.2029 1.6552 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3209 4.4569 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 4.3609 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 5.3551 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 6.4124 0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0491 5.3409 -1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 5.5387 -3.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 4.5995 -3.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 3.2784 -4.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 2.2323 -3.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 1.7180 -2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 1.0384 -2.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 -0.2115 -3.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -0.9714 -3.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -1.1814 -4.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -1.9095 -5.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 -2.3177 -6.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 -3.7053 -6.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 -4.7847 -5.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -6.1185 -6.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -7.2331 -5.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -2.1895 -3.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -2.9534 -3.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -1.5866 -2.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -1.6360 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7938 3.3257 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 4.4228 1.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 4.6556 0.6642 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4770 6.0582 0.9279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 3.5058 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 4.4763 -1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 4.7042 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 4.5428 -3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 4.8039 -3.7079 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2898 4.6819 -5.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -1.4171 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -0.7921 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 -0.7360 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 0.7008 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 0.1409 5.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -0.9683 5.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -0.9029 7.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -2.9325 6.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 -1.9140 6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0153 -2.5128 3.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -3.0511 4.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6036 -0.8187 3.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 -0.1165 3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9270 -0.6362 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1809 -2.3323 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -3.8162 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 -4.8680 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -3.9637 3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 -3.0902 2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 -6.0770 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -5.1911 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 -4.9800 4.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 -6.1615 3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -3.1026 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -4.3686 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 -4.0055 5.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -5.2143 4.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -3.5722 5.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 -3.7264 3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -1.4923 4.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -1.6620 2.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -1.1810 4.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 -1.0875 6.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 0.6095 4.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 0.5445 3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 1.5454 6.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 2.5139 4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 2.5963 5.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 0.8298 5.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.3346 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 4.5312 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 5.3461 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 4.4780 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 6.2244 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 6.5342 -2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 5.8134 -4.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 5.1238 -4.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 4.5919 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 3.4564 -4.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 2.8043 -4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 1.3577 -3.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 2.4287 -2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 2.4223 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 0.9616 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 0.9072 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 1.7807 -3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 -0.8997 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 0.0273 -4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6457 -1.6074 -7.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 -2.3276 -6.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -3.7191 -6.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -3.9696 -7.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -4.6422 -4.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 -4.9445 -5.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -6.3161 -7.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -6.0475 -6.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -8.2073 -5.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 -7.0940 -4.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 -7.2182 -4.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 -3.0909 -4.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -3.9454 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 -2.3727 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 -0.7621 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 -1.6788 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -2.5352 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 2.3838 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 3.5872 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0719 2.6670 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 5.6847 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 3.8983 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 3.4712 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 5.2325 -3.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9825 4.3025 -3.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0063 5.5925 -5.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 3.8077 -5.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3447 4.4350 -5.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 0.3144 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 -1.2182 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -0.9019 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 1.2117 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5162 0.9469 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0141 1.2016 2.2078 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 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 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 39 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 24 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 8 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 61 6 2 0 47 37 2 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 12 81 1 0 13 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 18 92 1 0 18 93 1 0 19 94 1 0 19 95 1 0 20 96 1 0 20 97 1 0 24 98 1 6 25 99 1 0 25100 1 0 29101 1 0 29102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 35113 1 0 35114 1 0 36115 1 0 36116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 44127 1 0 46128 1 0 46129 1 0 46130 1 0 48131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 53136 1 0 55137 1 0 55138 1 0 56139 1 0 56140 1 0 57141 1 0 58142 1 0 58143 1 0 58144 1 0 60145 1 0 60146 1 0 60147 1 0 62148 1 0 62149 1 0 62150 1 0 M END