HMDB0298910 RDKit 3D DG(PGE1/i-14:0/0:0) 111111 0 0 0 0 0 0 0 0999 V2000 -12.3735 1.8898 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3596 0.8478 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4293 0.7565 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1047 0.3851 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6505 -0.9642 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3339 -1.3104 1.6188 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4745 -1.3408 2.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2966 -0.2905 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7106 -0.3766 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7075 0.5857 -0.4160 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1926 1.4923 0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9517 2.6499 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7748 1.8815 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 1.0209 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 1.1733 -1.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3764 -0.1789 -0.7159 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5835 -1.0467 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 -1.9082 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 -2.9698 -1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 -2.5475 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 -1.7889 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -1.3619 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.6447 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 0.5813 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 -1.3052 -1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -0.9757 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -0.1436 -0.9081 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0449 1.2723 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6485 1.9449 -1.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 -0.0555 -1.8183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 -0.6823 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8313 -1.2699 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 -0.6335 -2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 -1.1467 -1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9603 -0.4662 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 -0.2674 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2846 0.4107 1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7376 1.7397 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6256 2.3957 2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 1.5711 2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6493 1.3588 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8764 0.5032 1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7048 0.2902 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9519 -0.4070 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9036 -0.5534 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7258 2.2222 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4210 2.7673 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3497 1.5030 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3596 1.1477 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1169 -0.1247 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7872 1.7111 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1220 -0.0869 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3412 1.1678 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2939 0.2966 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5193 -0.9863 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4052 -1.7251 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9905 -2.3115 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9172 -0.6136 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0438 0.4911 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0543 -1.2051 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9353 1.1699 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1187 0.9943 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1860 2.8444 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 1.5860 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7270 2.9244 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1249 -0.5894 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9115 -0.3364 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5691 -1.6538 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 -2.3505 -3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 -1.2123 -2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 -3.6101 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7046 -3.7472 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 -3.4666 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 -1.9320 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -0.9610 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 -2.5111 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5818 -2.2240 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 -0.6499 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -1.9485 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 -0.4662 -2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -0.6971 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 1.4002 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 1.8321 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 2.7707 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 0.4802 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7505 -1.1257 -3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -2.2186 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 -1.3343 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 -1.0791 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3593 0.5017 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 0.5259 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0011 -1.1713 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6729 0.5544 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1199 -0.2854 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2706 1.6083 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8790 2.4265 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9258 3.4265 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0562 2.4870 3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5184 0.6004 2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4712 2.0493 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0191 2.3596 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1085 0.9108 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4382 1.0148 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5447 -0.4805 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0880 1.2586 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6198 -1.1720 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6662 0.3236 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0280 -0.8546 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7542 -1.0042 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8161 0.0491 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0486 -1.3860 0.0015 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 1 0 11 13 1 0 13 14 1 0 14 15 2 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 28 29 1 0 27 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 43 45 1 0 16 10 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 6 7 58 1 0 8 59 1 0 9 60 1 0 10 61 1 6 11 62 1 1 12 63 1 0 13 64 1 0 13 65 1 0 16 66 1 1 17 67 1 0 17 68 1 0 18 69 1 0 18 70 1 0 19 71 1 0 19 72 1 0 20 73 1 0 20 74 1 0 21 75 1 0 21 76 1 0 22 77 1 0 22 78 1 0 26 79 1 0 26 80 1 0 27 81 1 1 28 82 1 0 28 83 1 0 29 84 1 0 33 85 1 0 33 86 1 0 34 87 1 0 34 88 1 0 35 89 1 0 35 90 1 0 36 91 1 0 36 92 1 0 37 93 1 0 37 94 1 0 38 95 1 0 38 96 1 0 39 97 1 0 39 98 1 0 40 99 1 0 40100 1 0 41101 1 0 41102 1 0 42103 1 0 42104 1 0 43105 1 0 44106 1 0 44107 1 0 44108 1 0 45109 1 0 45110 1 0 45111 1 0 M END