HMDB0095412 RDKit 3D TG(12:0/i-15:0/16:0) 140139 0 0 0 0 0 0 0 0999 V2000 2.6976 -4.5199 -10.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -4.0447 -10.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -4.5873 -9.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -4.1533 -7.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -2.6457 -7.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -2.3213 -6.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -0.8447 -6.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 -0.0178 -7.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 1.4318 -7.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 1.8657 -5.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 3.3691 -5.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 4.0929 -4.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 3.7223 -3.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 4.6997 -2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 4.5003 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 3.3116 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7905 2.4018 -0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 3.2083 1.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 2.3471 2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 0.9642 1.9675 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3845 0.1164 3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 0.5274 4.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 0.2507 4.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -0.3544 3.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 0.5748 5.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -0.1803 5.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 0.1153 6.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -0.6649 6.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -2.1516 6.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -2.9436 6.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -2.7403 7.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4393 -3.1012 9.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -2.8649 10.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -1.4385 10.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -0.5368 10.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 0.3541 0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1918 -0.0889 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 0.1312 0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -0.7533 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 -0.8727 -2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 -1.5990 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -1.5271 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -2.1383 -2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 -1.4503 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 -1.9555 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -1.2072 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 0.2576 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 0.7518 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2507 0.4910 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0362 1.0365 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5028 0.6073 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6430 0.7107 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -4.8429 -11.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 -5.3693 -9.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4028 -3.6889 -10.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -4.3941 -11.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -2.9313 -10.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -5.7053 -9.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -4.3551 -9.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -4.5820 -8.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 -4.6531 -7.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -2.1498 -8.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3708 -2.3264 -7.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 -2.9513 -5.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -2.6644 -6.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 -0.5301 -6.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -0.6964 -5.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 -0.3871 -7.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 -0.2750 -8.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 1.9278 -7.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 1.9105 -7.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 1.3472 -4.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 1.5287 -5.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 3.6510 -5.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 3.7473 -6.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 4.0833 -4.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 5.2118 -4.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.7081 -3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 3.8100 -3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 4.7622 -2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 5.7140 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 5.3889 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 4.5086 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5149 2.3033 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 2.8165 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 0.9940 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 -0.9534 3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 0.2272 3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4581 1.6543 5.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 0.2009 6.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 -1.2862 5.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -0.0888 4.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 1.1925 6.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 -0.0625 7.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -0.3998 7.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 -0.3975 6.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -2.4736 7.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -2.4616 6.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 -4.0550 6.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 -2.7488 5.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2961 -1.7133 7.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 -3.4091 7.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -4.2000 9.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -2.5976 9.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3991 -3.5247 10.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -3.1792 11.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4569 -1.0744 9.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 -1.4120 11.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -0.5306 11.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 0.4847 10.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 -0.8355 10.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 -1.7568 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 -0.1939 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -1.4064 -3.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 0.1629 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -2.7039 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -1.3297 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -0.4671 -3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -2.0082 -3.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2734 -3.2105 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 -1.9905 -3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -0.3730 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 -1.6307 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -3.0266 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -1.7994 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 -1.3803 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -1.7108 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 0.6300 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 0.7298 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 0.4329 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 1.8786 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5222 -0.5946 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6914 0.9706 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 2.1710 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6631 -0.4369 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7933 0.6234 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1722 1.2721 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 -0.2917 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 1.5140 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 0.7219 2.3509 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 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 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 20 36 1 0 36 37 1 0 37 38 2 0 37 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 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 19 84 1 0 19 85 1 0 20 86 1 1 21 87 1 0 21 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 35111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END