HMDB0110402 RDKit 3D TG(19:0/a-17:0/13:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 2.7302 4.9467 4.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 4.0662 2.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 2.7170 3.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 1.9377 1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 0.5432 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 0.6536 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -0.6620 2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 -1.3643 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -2.6486 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -2.5002 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 -3.7908 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 -4.2871 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6952 -3.5308 -2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 -2.1659 -2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 -1.9138 -2.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 -2.6868 -4.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 -2.3141 -5.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 -0.8486 -5.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 -0.7175 -5.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -1.2121 -6.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -0.0449 -4.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 0.0181 -5.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 0.7794 -3.9591 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7790 0.4947 -4.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 0.9892 -3.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 0.7478 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 -0.0799 -1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 1.3968 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3658 0.8824 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7402 -0.5909 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -1.0923 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 -0.9684 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 -1.7346 2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 -3.2316 1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 -3.8563 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -5.3349 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 -5.8648 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 -5.4142 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 -6.0623 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 2.0960 -3.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 2.8716 -3.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 2.3518 -2.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 4.3096 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 5.1568 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 5.0327 -2.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0627 3.9181 -2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 3.5722 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 2.4907 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 2.0267 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 1.0047 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7562 1.4912 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4694 2.5224 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9159 2.2331 2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9658 1.9785 3.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0803 3.1260 4.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0133 4.2737 4.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 2.7677 5.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 1.5758 5.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 5.9071 3.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 5.1699 4.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 4.4039 4.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 4.4779 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9919 3.7936 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 2.9424 3.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 2.2474 3.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 2.4992 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 1.7601 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 -0.0447 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 0.0776 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 1.2229 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 1.2766 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 -1.3069 2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.4611 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -1.5230 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.6870 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -3.3155 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -3.2265 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 -1.6977 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7095 -2.3058 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 -3.6378 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 -4.6175 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 -5.2996 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 -4.6176 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8178 -3.4997 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 -4.1731 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 -1.3250 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 -1.9604 -3.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -1.9053 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 -0.8240 -3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -2.6194 -4.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -3.7935 -3.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 -2.3998 -5.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -2.9233 -6.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -0.1301 -5.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -0.6887 -6.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 0.4826 -6.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -1.0183 -5.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 0.2753 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 0.8479 -5.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 -0.6414 -4.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 1.3343 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 2.5120 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 1.0898 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2888 1.3865 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 -1.2201 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6805 -0.6403 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3394 -2.1800 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0350 -0.6127 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -1.4217 3.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 0.0928 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -1.3476 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -1.6449 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8064 -3.5004 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2992 -3.5850 2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -3.4350 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 -3.5891 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -5.6573 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -5.8462 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 -6.9870 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 -5.6767 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 -5.6839 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -4.3171 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 -5.9406 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 -7.1571 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 -5.5812 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 4.7860 -3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 4.4535 -4.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 6.2739 -2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 5.1256 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 6.0002 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 5.1999 -3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 2.9380 -2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 4.1730 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 4.4889 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 3.3016 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 1.6238 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 2.7659 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 1.4483 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 2.8508 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 0.2537 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 0.4342 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 1.7292 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4419 0.5666 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4220 2.7502 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9548 3.5282 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6777 3.0130 2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5774 1.2988 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 1.0045 3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6108 1.8170 4.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 3.5528 3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5246 4.6902 3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7154 3.9266 5.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3608 5.0468 4.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 2.6026 6.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 3.6452 5.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 1.5548 4.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 1.5793 5.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9654 0.6446 5.2389 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 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 23 40 1 0 40 41 1 0 41 42 2 0 41 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 55 56 1 0 55 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 22 96 1 0 22 97 1 0 23 98 1 1 24 99 1 0 24100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 39125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 56151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END