HMDB0093918 RDKit 3D DG(i-18:0/0:0/i-14:0) 108107 0 0 0 0 0 0 0 0999 V2000 13.0288 -1.9195 2.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2764 -2.6780 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0683 -3.7846 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9008 -1.6846 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0403 -0.6262 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6383 0.3897 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7609 1.4720 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3490 2.4750 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 1.8951 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3141 1.2143 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3025 2.0470 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 3.2237 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 3.9427 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 3.0520 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 2.5542 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 1.6606 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 0.4286 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 -0.3815 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.7456 1.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -0.7100 -0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -1.4786 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -0.7137 0.4810 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3992 0.5055 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -1.4200 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 -1.7417 0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 -2.6698 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 -3.3942 -0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 -2.8887 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6441 -2.3259 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7475 -3.1119 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8216 -2.6960 1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2377 -2.8207 1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8075 -2.1086 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6235 -0.6282 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3146 -0.0837 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1449 1.3877 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7410 2.1805 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2146 2.1759 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5334 3.0855 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8834 0.8753 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3763 -0.9223 2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9091 -2.5358 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3926 -1.7105 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3252 -3.0665 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8413 -4.7211 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1243 -3.5243 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7758 -3.9517 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8179 -1.2350 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3575 -2.1820 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0906 -1.1047 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5123 -0.1497 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1143 -0.1116 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5780 0.8104 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4464 2.0175 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9564 1.0661 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2842 2.9114 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8298 3.3182 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2033 1.1843 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3570 2.7319 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8318 0.8471 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5228 0.2925 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 1.4060 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6601 2.4206 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 3.9713 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 2.9583 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 4.7884 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2567 4.2820 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 3.7375 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 2.3007 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 3.4519 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.9804 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 2.2154 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 1.2934 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -0.1291 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 0.6394 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 -1.4632 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 -2.4719 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 -0.3454 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 0.3880 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 -0.7587 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -2.3328 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3815 -2.3805 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6184 -3.9554 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4965 -2.2622 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 -1.2881 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9057 -4.2181 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7468 -3.1230 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6589 -1.5943 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6947 -3.2115 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8213 -2.5801 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4290 -3.9403 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5753 -2.5194 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9659 -2.2313 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9579 -0.1393 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5412 -0.3450 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7603 -0.5226 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3314 -0.4441 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0310 1.6036 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4463 1.7889 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2158 1.8768 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3580 3.2469 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7087 2.5981 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5948 2.8636 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3539 4.1347 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9081 2.6967 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2742 0.1312 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7842 1.1130 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3567 0.4514 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 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 38 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 21 76 1 0 21 77 1 0 22 78 1 1 23 79 1 0 24 80 1 0 24 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 40108 1 0 M END