HMDB0242367 RDKit 3D (1RS,2RS)-2-(4-Hydroxyphenyl)-2-methyl-1-(9-(4,4,5,5,5-pentafluoropentyl)sulf... 81 83 0 0 0 0 0 0 0 0999 V2000 -2.5815 0.5858 2.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -0.2107 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -0.4912 1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 0.4573 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9175 0.1768 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2410 -0.9765 2.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5225 -1.2120 3.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2184 -1.8818 2.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 -1.6630 2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -1.5202 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -2.3153 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -1.5455 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2493 -2.2918 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2025 -1.6892 -2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0860 -2.4713 -3.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2424 -0.3153 -2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 0.4345 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4033 -0.1708 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 0.5628 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 0.6169 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 1.2618 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 1.2695 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 2.0081 -2.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 2.0065 -3.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 2.6212 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 2.1741 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 0.7220 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 0.4700 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 1.6186 -0.5552 S 0 0 0 0 0 4 0 0 0 0 0 0 6.6155 1.6141 -1.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9549 1.4434 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 -0.0005 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 -0.1811 2.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0068 -1.5277 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8200 -1.6076 3.2145 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8183 -1.6390 0.9308 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0568 -2.6841 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8427 -3.8502 2.1205 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 -2.7792 0.8741 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1675 -2.6641 3.1038 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 0.6544 3.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 0.0933 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 1.6099 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4520 1.4007 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6995 0.9251 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2517 -1.6717 2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4436 -2.8065 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 -2.4367 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -2.0404 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -1.3783 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8465 -3.1662 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -2.7946 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 -3.3692 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9687 -2.7471 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0043 0.1483 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 1.5200 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 1.6213 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -0.3391 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 1.2793 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 2.3621 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 0.7608 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 1.8350 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 0.2419 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 1.4903 -2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 3.0667 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 2.5526 -4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 0.9211 -3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 2.7356 -3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 3.7322 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 2.8019 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 2.4253 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 0.0455 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 0.5423 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.5834 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 0.6514 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 2.1662 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 1.5790 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6185 -0.6907 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9872 -0.1433 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2131 0.5863 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8180 0.0633 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 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 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 34 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 19 2 1 0 9 3 1 0 18 12 1 0 1 41 1 0 1 42 1 0 1 43 1 0 4 44 1 0 5 45 1 0 7 46 1 0 8 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 11 51 1 0 11 52 1 0 13 53 1 0 15 54 1 0 16 55 1 0 17 56 1 0 19 57 1 0 20 58 1 0 20 59 1 0 21 60 1 0 21 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 31 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 33 80 1 0 33 81 1 0 M END