HMDB0061545 RDKit 3D PE(MonoMe(9,5)/DiMe(13,5)) 144145 0 0 0 0 0 0 0 0999 V2000 1.4193 3.2828 8.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 3.7502 8.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 4.2676 6.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 4.7662 6.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 3.8148 6.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 2.6826 5.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 2.5524 4.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 1.3359 4.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 0.8312 2.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 0.7863 4.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -0.4696 4.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 -0.6398 3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 0.2233 3.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9089 1.6764 3.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 2.0166 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 3.4841 2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0742 4.0846 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 4.0246 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 2.7692 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8386 2.3810 -1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 1.9508 -1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 0.7857 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -0.0395 -2.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2278 -1.0490 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 -1.9378 -1.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -3.1443 -0.2769 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.7605 -4.5057 -0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -3.1520 -1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 -2.9722 1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 -2.4021 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 -2.3790 3.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -1.7595 3.3959 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 0.7695 -3.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 0.9175 -4.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 0.3520 -5.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.8814 -4.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 3.2285 -4.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 4.4063 -4.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 4.4468 -3.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 3.5127 -3.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 3.7214 -2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 2.8586 -3.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 1.3674 -3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7864 0.7463 -3.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7925 -0.7441 -3.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -1.1546 -4.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 -2.5888 -5.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 -3.6013 -4.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 -4.3621 -3.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -5.1680 -2.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -6.1641 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 -5.8598 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 -5.5862 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -5.3602 1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 -5.0851 2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 -4.9111 -2.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -5.5591 -2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 -3.9033 -3.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 -3.3582 -4.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 1.6249 5.8681 O 0 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -2.5215 -5.1074 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 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 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 23 33 1 0 33 34 1 0 34 35 2 0 34 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 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 56 58 1 0 58 59 1 0 10 60 1 0 60 6 1 0 58 48 2 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 7 72 1 0 9 73 1 0 9 74 1 0 9 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 22 92 1 0 22 93 1 0 23 94 1 6 24 95 1 0 24 96 1 0 28 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 51128 1 0 51129 1 0 52130 1 0 52131 1 0 53132 1 0 53133 1 0 54134 1 0 54135 1 0 55136 1 0 55137 1 0 55138 1 0 57139 1 0 57140 1 0 57141 1 0 59142 1 0 59143 1 0 59144 1 0 M END