HMDB0298084 RDKit 3D DG(a-21:0/0:0/PGD1) 132132 0 0 0 0 0 0 0 0999 V2000 -16.4707 4.0504 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7643 2.7323 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1467 2.2745 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4828 0.9591 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8383 0.4351 -2.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1723 -0.9040 -2.1212 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.1166 -1.8268 -1.6714 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1249 -0.6568 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7034 -1.5590 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6505 -1.2525 0.7733 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1594 -1.4385 2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8695 -0.6955 2.7726 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6161 -2.7451 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2486 -2.8109 1.9424 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3438 -2.2121 2.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4397 -2.0860 0.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2093 -1.2916 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0303 -2.2616 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8384 -1.4632 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5497 -2.2526 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -2.8622 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 -1.8370 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 -0.8649 1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 -1.0615 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 0.2656 2.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 1.3400 2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 1.1461 3.2090 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1477 2.4304 3.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 0.1675 2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 0.5239 1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.2246 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -1.1953 1.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 0.0610 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -0.4490 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 0.2680 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 -0.1524 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.0800 -1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 1.4647 -2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 2.6119 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 2.9189 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6168 2.2122 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 0.8375 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8803 0.5964 -1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3482 -0.8138 -1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1702 -1.3734 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5159 -0.8525 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6299 0.5034 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9798 1.0262 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9263 0.3431 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1874 1.2875 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5194 -0.8929 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2576 -0.4970 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8656 4.2763 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7154 4.8517 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2397 4.1495 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5190 1.9840 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9569 2.7511 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3477 3.0357 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8950 2.2598 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2291 0.2422 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6854 1.1204 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5740 0.3877 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0476 1.1560 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6587 -1.2169 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0892 -2.5986 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6808 0.3359 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1090 -2.5540 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3400 -0.1797 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5367 -2.7112 3.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2394 -3.5925 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9154 -3.8573 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5464 -1.2785 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5920 -2.9039 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3440 -0.8988 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9879 -0.4537 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9117 -2.8263 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2110 -3.0246 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0156 -1.0707 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7201 -0.5747 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 -1.5728 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 -3.0851 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -3.3309 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9035 -3.6768 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0498 -1.3144 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -2.3468 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 1.8443 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 2.1357 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 0.8819 4.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 3.0050 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 -0.8599 2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 0.2260 3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 1.1399 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -0.4338 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -1.5387 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 -0.2618 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 1.3825 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 -0.0482 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0905 0.1916 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 -1.2813 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2078 -0.5152 -2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 -0.4711 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 1.6531 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 1.4527 -3.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 3.5318 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 2.8733 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 4.0326 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3144 3.1423 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1552 2.3404 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5786 2.8447 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8059 0.5919 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3261 0.0723 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1052 0.6240 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5872 1.3886 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8390 -0.9670 -2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4274 -1.4792 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3313 -2.4982 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5532 -1.3317 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2569 -1.0772 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7959 -1.5387 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0599 0.5057 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0748 1.3061 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8170 2.0812 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4618 1.3016 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5661 0.1796 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0448 0.6444 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2395 1.8373 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9457 2.0009 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3690 -1.2208 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8796 -1.7153 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5460 -0.2021 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0712 0.2155 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6942 -1.4715 -1.1224 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 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 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 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 49 51 1 0 51 52 1 0 16 10 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 6 7 65 1 0 8 66 1 0 9 67 1 0 10 68 1 1 13 69 1 0 13 70 1 0 14 71 1 6 15 72 1 0 16 73 1 6 17 74 1 0 17 75 1 0 18 76 1 0 18 77 1 0 19 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 21 83 1 0 22 84 1 0 22 85 1 0 26 86 1 0 26 87 1 0 27 88 1 1 28 89 1 0 29 90 1 0 29 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 48122 1 0 48123 1 0 49124 1 0 50125 1 0 50126 1 0 50127 1 0 51128 1 0 51129 1 0 52130 1 0 52131 1 0 52132 1 0 M END