HMDB0263196 RDKit 3D PA(15:0/LTE4) 127126 0 0 0 0 0 0 0 0999 V2000 -14.0410 1.4418 -4.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5071 1.8226 -3.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0312 0.8127 -2.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5669 1.2320 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0541 1.3013 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7255 1.7817 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0535 1.1390 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4421 -0.1601 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5034 -1.0904 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4130 -1.4430 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0821 -0.9409 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0134 -1.3464 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 -0.8649 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 -1.1982 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -0.6265 -0.6103 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2440 -0.0018 -1.9348 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 -1.2253 -2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -1.8186 -2.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7412 -2.4664 -0.8756 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -0.6702 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -0.1437 -2.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -0.1969 -0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 0.8579 0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9326 0.4630 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -0.1737 1.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 0.7085 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 1.9536 0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 0.4518 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 -0.8856 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0969 -1.5416 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -2.8497 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3555 -2.4492 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9425 -1.5816 2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2970 -1.0685 1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1460 -0.1771 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4026 0.4843 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4482 -0.4817 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7174 0.2172 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4550 1.1565 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6756 1.8744 -2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3668 2.7170 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 2.1133 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 2.4934 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 3.8782 -0.5382 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.1383 5.0850 -0.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 3.7425 0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 4.2237 -1.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 0.1947 0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9977 1.2856 0.7149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 -0.5119 1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 -1.4881 2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 -2.0577 3.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 -3.0602 4.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 -3.2356 3.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -3.8356 5.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1790 0.3708 -4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3050 1.8148 -5.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0388 1.9550 -4.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3909 1.7710 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8533 2.8399 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6933 -0.2018 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1512 0.8419 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9410 0.4446 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0053 2.1938 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6223 0.3827 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6574 2.0938 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0916 2.8124 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9220 1.7334 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0074 -0.6952 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4329 -0.0934 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4825 -1.5501 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5300 -2.1622 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9171 -0.2133 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1364 -2.1580 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5844 -0.1082 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 -1.9526 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 -1.6097 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -2.0902 -3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 -0.8116 -3.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -2.4719 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2585 -3.3365 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 -2.6488 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 1.2008 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 -0.1918 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 1.4021 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 0.7646 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.2138 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 -1.5416 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 -0.8199 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 -1.9204 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 -0.9189 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 -3.4242 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8487 -3.3497 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 -2.1561 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9224 -3.4344 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 -0.6888 2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0831 -2.2383 3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7041 -0.4878 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9194 -1.9748 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7263 -0.7875 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3685 0.5790 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7673 1.1949 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0775 1.1645 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7273 -1.0805 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0189 -1.1569 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1726 0.7139 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4195 -0.5868 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6970 1.9296 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0486 0.5562 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4302 1.1486 -2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4238 2.5172 -3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5211 3.7399 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4012 2.3483 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8007 2.8924 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 2.0372 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 2.8977 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 3.8513 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 3.4505 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1169 0.7553 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 1.6906 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 -0.9790 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 0.2794 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -2.2893 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9412 -0.9999 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 -2.3785 3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3581 -1.1723 4.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 -4.7412 5.2473 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 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 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 39 40 1 0 40 41 1 0 23 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 15 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 15 77 1 1 17 78 1 0 17 79 1 0 18 80 1 6 19 81 1 0 19 82 1 0 23 83 1 6 24 84 1 0 24 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 46117 1 0 47118 1 0 48119 1 6 49120 1 0 50121 1 0 50122 1 0 51123 1 0 51124 1 0 52125 1 0 52126 1 0 55127 1 0 M END