@MOLECULE 3-[(9z,14z)-3,12,17-tris(2-carboxyethyl)-2,13,18-tris(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12,17,22-octahydrocorrin-7-yl]propanoic acid 125 129 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3906 -2.4717 -0.0356 C.3 1 UNL111111111 0.1671 2 C -0.2361 -3.9250 -0.2617 C.3 1 UNL111111111 0.0517 3 C -1.7534 -3.5793 -0.5106 C.3 1 UNL111111111 -0.1979 4 C -1.8787 -2.2225 0.2007 C.2 1 UNL111111111 0.2183 5 C -3.1545 -1.6053 0.5614 C.2 1 UNL111111111 -0.1092 6 C -3.2959 -0.2608 0.4952 C.2 1 UNL111111111 0.1596 7 C -4.5198 0.6032 0.8629 C.3 1 UNL111111111 0.0520 8 C -3.9636 2.0758 0.7534 C.3 1 UNL111111111 -0.2114 9 C -2.5331 1.8463 0.2452 C.2 1 UNL111111111 0.3166 10 C -1.6015 2.8986 0.0674 C.2 1 UNL111111111 -0.5158 11 C -0.2383 2.7271 -0.0203 C.2 1 UNL111111111 0.3312 12 C 0.7376 3.9001 -0.1982 C.3 1 UNL111111111 0.0579 13 C 2.1134 3.2002 -0.4504 C.3 1 UNL111111111 -0.1596 14 C 1.8943 1.6989 -0.0657 C.3 1 UNL111111111 0.0495 15 C 2.6496 1.1708 1.1948 C.3 1 UNL111111111 -0.1254 16 C 2.5949 -0.3300 1.1122 C.2 1 UNL111111111 0.1245 17 C 3.7138 -1.2347 0.5646 C.3 1 UNL111111111 0.0259 18 C 2.9682 -2.6288 0.4655 C.3 1 UNL111111111 -0.1731 19 C 1.5329 -2.3518 1.0338 C.3 1 UNL111111111 -0.0073 20 C 0.8122 -1.8287 -1.3681 C.3 1 UNL111111111 -0.4668 21 N -0.7413 -1.6735 0.4694 N.2 1 UNL111111111 -0.3892 22 N -2.2461 0.5745 0.0676 N.2 1 UNL111111111 -0.5019 23 N 0.4329 1.5559 0.0314 N.pl3 1 UNL111111111 -0.4665 24 N 1.5310 -0.9544 1.4741 N.2 1 UNL111111111 -0.3474 25 C 0.4407 -4.6991 -1.3793 C.3 1 UNL111111111 -0.4678 26 C -0.1424 -4.7561 1.0397 C.3 1 UNL111111111 -0.3852 27 C -0.7801 -6.1002 0.8893 C.2 1 UNL111111111 0.6548 28 O 0.1715 -7.0722 0.8785 O.3 1 UNL111111111 -0.5673 29 O -1.9448 -6.3896 0.8087 O.2 1 UNL111111111 -0.5169 30 C -2.1243 -3.4659 -1.9897 C.3 1 UNL111111111 -0.2515 31 C -3.5959 -3.0924 -2.1796 C.3 1 UNL111111111 -0.3544 32 C -3.9214 -3.0086 -3.6323 C.2 1 UNL111111111 0.6533 33 O -5.2084 -2.5918 -3.7948 O.3 1 UNL111111111 -0.5748 34 O -3.2322 -3.2452 -4.5887 O.2 1 UNL111111111 -0.5155 35 C -4.2030 -2.5289 1.0781 C.3 1 UNL111111111 -0.4344 36 C -5.6443 0.2984 -0.1222 C.3 1 UNL111111111 -0.4580 37 C -5.0023 0.3382 2.3017 C.3 1 UNL111111111 -0.3771 38 C -3.8628 0.4268 3.2710 C.2 1 UNL111111111 0.6553 39 O -3.3656 1.4159 3.7440 O.2 1 UNL111111111 -0.5195 40 O -3.4238 -0.8074 3.6174 O.3 1 UNL111111111 -0.5523 41 C -4.7642 3.0101 -0.1493 C.3 1 UNL111111111 -0.2512 42 C -4.5736 4.4783 0.2501 C.3 1 UNL111111111 -0.3474 43 C -5.3949 5.3566 -0.6346 C.2 1 UNL111111111 0.6488 44 O -6.3563 5.0856 -1.3035 O.2 1 UNL111111111 -0.5124 45 O -4.9142 6.6308 -0.6039 O.3 1 UNL111111111 -0.5754 46 C 0.6790 4.7566 1.0655 C.3 1 UNL111111111 -0.4574 47 C 0.3365 4.7292 -1.4197 C.3 1 UNL111111111 -0.4597 48 C 3.3288 3.8462 0.2038 C.3 1 UNL111111111 -0.2570 49 C 3.7194 5.1471 -0.5068 C.3 1 UNL111111111 -0.3477 50 C 5.0326 5.6300 0.0155 C.2 1 UNL111111111 0.6469 51 O 5.9105 5.0093 0.5550 O.2 1 UNL111111111 -0.5160 52 O 5.1636 6.9648 -0.2065 O.3 1 UNL111111111 -0.5704 53 C 4.8510 -1.2245 1.5815 C.3 1 UNL111111111 -0.4620 54 C 4.2026 -0.8489 -0.8397 C.3 1 UNL111111111 -0.2905 55 C 5.1832 0.3284 -0.8791 C.3 1 UNL111111111 -0.3465 56 C 4.9875 1.1144 -2.1366 C.2 1 UNL111111111 0.6588 57 O 6.1525 1.2327 -2.8175 O.3 1 UNL111111111 -0.5497 58 O 3.9766 1.6242 -2.5494 O.2 1 UNL111111111 -0.5379 59 C 3.6353 -3.7858 1.2025 C.3 1 UNL111111111 -0.3586 60 C 4.9023 -4.1760 0.5099 C.2 1 UNL111111111 0.6522 61 O 5.7720 -4.7285 1.3951 O.3 1 UNL111111111 -0.5665 62 O 5.1947 -4.0680 -0.6521 O.2 1 UNL111111111 -0.5164 63 C 2.0440 1.6603 2.5087 C.3 1 UNL111111111 -0.4379 64 H -2.4108 -4.3388 -0.0313 H 1 UNL111111111 0.1750 65 H -3.8953 2.5234 1.7764 H 1 UNL111111111 0.1824 66 H -1.9955 3.9078 0.0191 H 1 UNL111111111 0.1707 67 H 2.2941 3.2007 -1.5609 H 1 UNL111111111 0.1697 68 H 2.2380 1.0763 -0.9426 H 1 UNL111111111 0.1591 69 H 3.7129 1.5104 1.1434 H 1 UNL111111111 0.1465 70 H 2.8941 -2.9202 -0.6107 H 1 UNL111111111 0.1732 71 H 1.3076 -2.9820 1.9226 H 1 UNL111111111 0.1546 72 H -0.0393 -1.7517 -2.0611 H 1 UNL111111111 0.1703 73 H 1.1417 -0.7930 -1.2067 H 1 UNL111111111 0.1632 74 H 1.6100 -2.3737 -1.8770 H 1 UNL111111111 0.1478 75 H -0.0035 0.6528 0.2834 H 1 UNL111111111 0.3926 76 H 1.5000 -4.8823 -1.1574 H 1 UNL111111111 0.1537 77 H -0.0259 -5.6811 -1.5360 H 1 UNL111111111 0.1557 78 H 0.4003 -4.1803 -2.3458 H 1 UNL111111111 0.1659 79 H 0.9211 -4.8815 1.3382 H 1 UNL111111111 0.1773 80 H -0.6435 -4.2097 1.8730 H 1 UNL111111111 0.1930 81 H -0.1917 -7.9866 0.7906 H 1 UNL111111111 0.3550 82 H -1.4849 -2.7100 -2.4957 H 1 UNL111111111 0.1617 83 H -1.9179 -4.4266 -2.5064 H 1 UNL111111111 0.1568 84 H -4.2658 -3.8231 -1.6774 H 1 UNL111111111 0.1834 85 H -3.8208 -2.1126 -1.6901 H 1 UNL111111111 0.2040 86 H -5.4814 -2.5039 -4.7383 H 1 UNL111111111 0.3540 87 H -4.0613 -3.5677 0.7496 H 1 UNL111111111 0.1542 88 H -4.1764 -2.5499 2.1827 H 1 UNL111111111 0.1732 89 H -5.2171 -2.2410 0.7732 H 1 UNL111111111 0.1467 90 H -5.9193 -0.7645 -0.1128 H 1 UNL111111111 0.1549 91 H -6.5553 0.8676 0.0946 H 1 UNL111111111 0.1518 92 H -5.3408 0.5300 -1.1539 H 1 UNL111111111 0.1671 93 H -5.7827 1.0791 2.5791 H 1 UNL111111111 0.1786 94 H -5.4925 -0.6570 2.3675 H 1 UNL111111111 0.1861 95 H -2.5745 -0.7958 4.1280 H 1 UNL111111111 0.3607 96 H -4.4752 2.8611 -1.2104 H 1 UNL111111111 0.1614 97 H -5.8481 2.7721 -0.1031 H 1 UNL111111111 0.1609 98 H -4.8682 4.6438 1.3105 H 1 UNL111111111 0.1835 99 H -3.4991 4.7714 0.2034 H 1 UNL111111111 0.1893 100 H -5.4239 7.2625 -1.1647 H 1 UNL111111111 0.3542 101 H 0.9295 4.1755 1.9626 H 1 UNL111111111 0.1573 102 H 1.3566 5.6138 1.0145 H 1 UNL111111111 0.1462 103 H -0.3325 5.1553 1.2253 H 1 UNL111111111 0.1584 104 H -0.6265 5.2331 -1.2672 H 1 UNL111111111 0.1568 105 H 1.0764 5.5032 -1.6447 H 1 UNL111111111 0.1439 106 H 0.2245 4.1015 -2.3142 H 1 UNL111111111 0.1597 107 H 3.1598 4.0340 1.2819 H 1 UNL111111111 0.1564 108 H 4.1938 3.1477 0.1585 H 1 UNL111111111 0.1526 109 H 3.8005 4.9895 -1.6066 H 1 UNL111111111 0.1859 110 H 2.9342 5.9249 -0.3851 H 1 UNL111111111 0.1852 111 H 6.0212 7.3419 0.1070 H 1 UNL111111111 0.3570 112 H 4.5203 -1.5745 2.5681 H 1 UNL111111111 0.1553 113 H 5.6888 -1.8569 1.2642 H 1 UNL111111111 0.1560 114 H 5.2535 -0.2160 1.7379 H 1 UNL111111111 0.1536 115 H 4.6974 -1.7354 -1.3023 H 1 UNL111111111 0.1752 116 H 3.3225 -0.6391 -1.4859 H 1 UNL111111111 0.1653 117 H 5.0432 1.0119 -0.0122 H 1 UNL111111111 0.1807 118 H 6.2315 -0.0365 -0.7936 H 1 UNL111111111 0.1875 119 H 6.0768 1.7508 -3.6567 H 1 UNL111111111 0.3543 120 H 3.8198 -3.5478 2.2732 H 1 UNL111111111 0.1896 121 H 2.9625 -4.6762 1.2217 H 1 UNL111111111 0.1847 122 H 6.6171 -5.0386 0.9861 H 1 UNL111111111 0.3579 123 H 0.9914 1.3408 2.6052 H 1 UNL111111111 0.1851 124 H 2.5739 1.2423 3.3714 H 1 UNL111111111 0.1468 125 H 2.0681 2.7508 2.5888 H 1 UNL111111111 0.1435 @BOND 1 1 2 1 2 1 21 1 3 1 20 1 4 2 25 1 5 2 3 1 6 3 4 1 7 3 30 1 8 3 64 1 9 4 5 1 10 5 6 2 11 5 35 1 12 6 7 1 13 7 8 1 14 7 36 1 15 8 41 1 16 8 65 1 17 9 8 1 18 10 9 1 19 10 66 1 20 11 10 2 21 12 11 1 22 12 47 1 23 13 12 1 24 13 67 1 25 14 13 1 26 14 23 1 27 14 68 1 28 15 14 1 29 15 16 1 30 15 69 1 31 16 24 2 32 17 16 1 33 17 18 1 34 18 19 1 35 18 70 1 36 19 1 1 37 19 71 1 38 20 72 1 39 20 73 1 40 20 74 1 41 21 4 2 42 22 6 1 43 22 9 2 44 23 11 1 45 23 75 1 46 24 19 1 47 25 76 1 48 25 77 1 49 25 78 1 50 26 2 1 51 26 27 1 52 26 79 1 53 26 80 1 54 27 28 1 55 28 81 1 56 29 27 2 57 30 31 1 58 30 82 1 59 30 83 1 60 31 32 1 61 31 84 1 62 31 85 1 63 32 34 2 64 32 33 1 65 33 86 1 66 35 87 1 67 35 88 1 68 35 89 1 69 36 90 1 70 36 91 1 71 36 92 1 72 37 7 1 73 37 93 1 74 37 94 1 75 38 37 1 76 38 40 1 77 39 38 2 78 40 95 1 79 41 42 1 80 41 96 1 81 41 97 1 82 42 43 1 83 42 98 1 84 42 99 1 85 43 44 2 86 43 45 1 87 45 100 1 88 46 12 1 89 46 101 1 90 46 102 1 91 46 103 1 92 47 104 1 93 47 105 1 94 47 106 1 95 48 13 1 96 48 49 1 97 48 107 1 98 48 108 1 99 49 109 1 100 49 110 1 101 50 49 1 102 50 52 1 103 51 50 2 104 52 111 1 105 53 17 1 106 53 112 1 107 53 113 1 108 53 114 1 109 54 17 1 110 54 55 1 111 54 115 1 112 54 116 1 113 55 117 1 114 55 118 1 115 56 55 1 116 56 57 1 117 57 119 1 118 58 56 2 119 59 18 1 120 59 120 1 121 59 121 1 122 60 59 1 123 60 61 1 124 61 122 1 125 62 60 2 126 63 15 1 127 63 123 1 128 63 124 1 129 63 125 1