HMDB0061479 RDKit 3D PE(DiMe(11,3)/MonoMe(9,5)) 132133 0 0 0 0 0 0 0 0999 V2000 17.5445 2.1635 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2747 1.5819 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4329 0.8856 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0255 1.8163 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1888 1.0982 -3.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9705 0.5727 -2.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8952 -0.6722 -2.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6479 -0.7936 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1635 -1.9861 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0145 0.3972 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6726 0.8288 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9994 0.0437 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6387 0.5352 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6130 0.5483 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 -0.7697 -1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 -0.9162 -2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -0.8868 -2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 0.2930 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.1049 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 -0.5995 -2.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 0.0899 -0.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -0.2736 -0.1905 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9070 0.8048 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 0.2446 0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 -0.2297 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 -0.1465 -1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 -0.8370 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2448 0.1770 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 1.0495 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5475 2.0091 2.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6044 1.5246 3.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6639 0.6199 3.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5718 1.0715 1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5504 -0.0847 1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5880 0.1923 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4572 -1.0480 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5668 -0.9216 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6581 -1.4303 -1.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8030 -1.0889 -2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3218 -1.4482 -3.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2393 -0.2493 -4.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8123 0.1875 -4.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5312 -0.2973 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8733 0.3137 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7277 -0.1965 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0178 0.5275 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 -1.5056 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 -1.1646 1.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -2.4971 2.9713 P 0 0 0 0 0 5 0 0 0 0 0 0 0.8853 -3.7415 2.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 -2.6452 3.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -2.2767 4.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -0.8998 4.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -0.6970 5.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -1.3718 6.6037 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8504 1.1741 -2.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 1.5638 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3213 2.1040 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4354 3.2360 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5235 0.8404 0.6517 H 0 0 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1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 10 56 1 0 56 6 1 0 45 37 2 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 7 68 1 0 9 69 1 0 9 70 1 0 9 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 22 88 1 6 23 89 1 0 23 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 42117 1 0 44118 1 0 44119 1 0 44120 1 0 46121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 51126 1 0 53127 1 0 53128 1 0 54129 1 0 54130 1 0 55131 1 0 55132 1 0 M END