HMDB0010030 RDKit 3D PIP(22:5(7Z,10Z,13Z,16Z,19Z)/16:0) 147147 0 0 0 0 0 0 0 0999 V2000 -3.8666 -5.6590 5.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 -4.3067 5.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -3.9350 4.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 -2.8576 4.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 -1.8835 4.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -1.7967 4.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -0.6849 3.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 0.5934 3.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 1.1471 2.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 1.4792 2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 1.3564 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 0.6221 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 -0.1313 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9283 -0.4242 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6958 0.1979 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2487 -0.4611 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2473 -1.9144 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7659 -2.3207 -3.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 -2.1196 -3.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 -0.7740 -3.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -0.6383 -4.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -1.5948 -3.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -2.5113 -2.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -1.5694 -4.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -2.4036 -3.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 -2.4938 -2.5128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4185 -1.1923 -1.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 -0.2917 -2.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 1.1070 -1.2327 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.5787 1.8513 -0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 0.6215 0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 2.1309 -1.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 3.4248 -2.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9076 4.2375 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 3.8905 0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 5.7117 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 6.3230 -0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 6.0920 -2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 7.4538 -2.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 5.3522 -3.4760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3828 5.4063 -3.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 6.0641 -4.2544 P 0 0 0 0 0 5 0 0 0 0 0 0 3.5468 7.5309 -3.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 5.9174 -5.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8525 5.2661 -4.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 3.9130 -3.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 3.8066 -4.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -3.3354 -2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 -4.5494 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 -4.8844 -1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 -5.4822 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -4.8695 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -3.8416 -1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5096 -3.3582 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2631 -2.3492 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4923 -1.9131 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1112 -1.3314 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2623 -0.8144 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7864 -0.2374 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1620 -1.2600 3.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6188 -0.7951 4.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4275 0.0587 4.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 1.3375 4.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.0825 4.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 3.3519 3.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5098 -5.9119 6.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -5.5956 5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 -6.4744 5.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6132 -4.5809 6.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 -3.6767 6.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4652 -4.6211 4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 -2.6804 2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -2.1901 5.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 -0.9685 4.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -2.7679 3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -0.6471 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 1.3139 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 0.7022 4.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 1.2759 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0109 1.9153 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 1.2115 3.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 2.4729 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1537 0.7155 3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7446 -0.6313 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 -1.5291 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9240 -0.0680 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7395 1.2984 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7963 0.1621 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3094 -2.2967 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 -2.4764 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4330 -1.8588 -3.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0007 -3.4409 -3.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1694 -2.5957 -4.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7615 -2.8062 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 -0.5050 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4472 0.0324 -3.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -0.8175 -5.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0882 0.4193 -4.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -2.1719 -4.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -3.4241 -4.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -3.0338 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -0.6586 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -1.2528 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 -0.0454 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 3.3178 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 3.8882 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 3.6579 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 6.1671 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 5.7672 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 5.6993 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 7.7091 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 5.7377 -4.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4683 6.8240 -6.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7902 4.3746 -3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 3.3127 -3.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 4.6370 -4.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -6.3070 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 -5.9975 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 -4.3683 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 -5.6443 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 -4.2255 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -3.0093 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1460 -4.2391 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 -3.0121 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 -1.4430 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5054 -2.7117 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 -1.1888 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 -2.7776 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 -2.0284 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4236 -0.4615 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7717 -0.0183 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0392 -1.5911 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1710 0.6150 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 0.1268 3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9610 -2.0228 3.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 -1.8824 2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4685 -0.3852 5.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 -1.7447 5.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 -0.5911 4.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 0.3281 5.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 2.0299 4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 1.0769 2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 1.4454 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 2.3396 5.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 3.8152 3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1979 3.0199 2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 4.0261 3.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 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 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 40 46 1 0 46 47 1 0 26 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 46 33 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 25 99 1 0 25100 1 0 26101 1 1 27102 1 0 27103 1 0 31104 1 0 33105 1 1 34106 1 0 35107 1 0 36108 1 0 37109 1 0 38110 1 0 39111 1 0 40112 1 6 44113 1 0 45114 1 0 46115 1 0 47116 1 0 51117 1 0 51118 1 0 52119 1 0 52120 1 0 53121 1 0 53122 1 0 54123 1 0 54124 1 0 55125 1 0 55126 1 0 56127 1 0 56128 1 0 57129 1 0 57130 1 0 58131 1 0 58132 1 0 59133 1 0 59134 1 0 60135 1 0 60136 1 0 61137 1 0 61138 1 0 62139 1 0 62140 1 0 63141 1 0 63142 1 0 64143 1 0 64144 1 0 65145 1 0 65146 1 0 65147 1 0 M END