HMDB0302620 RDKit 3D Docosenoic acid 66 65 0 0 0 0 0 0 0 0999 V2000 9.1570 0.0050 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3594 -0.7932 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3668 0.1199 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4098 0.7638 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5796 -0.2117 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7286 -1.1027 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -0.3356 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 0.4882 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 1.2265 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 0.2671 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 0.9992 2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 1.8413 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 1.0233 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -0.0177 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -0.8367 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 0.0611 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1850 -0.7556 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9500 -1.7955 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8588 -1.2172 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9728 -0.4590 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3270 -0.3003 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4999 0.5214 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1545 1.0681 -0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8827 0.6967 -2.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0227 1.0778 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2390 -0.2249 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9055 -0.2295 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 -1.5969 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0103 -1.2593 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7663 -0.4456 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9419 0.8616 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 1.3430 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8185 1.5062 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 -0.8677 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 0.3021 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -1.8523 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 -1.6514 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 -1.1356 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 0.2352 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 1.2096 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -0.1493 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 1.8874 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 1.8569 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 -0.2261 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -0.4735 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 0.3050 3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 1.6780 2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 2.6568 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 2.2790 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 1.7864 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 0.6495 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 0.4793 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -0.7451 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 -1.6755 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -1.2933 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 0.6090 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 0.8605 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8011 -0.0246 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -1.3007 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5461 -2.4135 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2614 -2.5521 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3299 -0.5414 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2290 -2.0543 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6393 0.0756 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7927 -0.7988 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3046 0.5961 -3.7158 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 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 2 0 22 24 1 0 1 25 1 0 1 26 1 0 1 27 1 0 2 28 1 0 2 29 1 0 3 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 8 41 1 0 9 42 1 0 9 43 1 0 10 44 1 0 10 45 1 0 11 46 1 0 11 47 1 0 12 48 1 0 12 49 1 0 13 50 1 0 13 51 1 0 14 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 17 58 1 0 17 59 1 0 18 60 1 0 18 61 1 0 19 62 1 0 19 63 1 0 20 64 1 0 21 65 1 0 24 66 1 0 M END