@MOLECULE strevertene a 89 89 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3869 0.3966 1.2528 O.3 1 UNL111111111111 -0.5700 2 O -2.3083 0.7829 -0.9425 O.3 1 UNL111111111111 -0.5766 3 O 5.1818 3.0432 -0.7677 O.3 1 UNL111111111111 -0.5714 4 O 6.7827 0.6260 2.1086 O.3 1 UNL111111111111 -0.5798 5 O -5.7250 2.5819 -1.5983 O.3 1 UNL111111111111 -0.5577 6 O -6.4078 -0.2627 0.1983 O.3 1 UNL111111111111 -0.4660 7 O 7.5093 -2.2751 -0.4386 O.3 1 UNL111111111111 -0.5481 8 O 9.0548 -0.2012 -1.3523 O.3 1 UNL111111111111 -0.5603 9 O -8.1532 1.0365 0.7531 O.2 1 UNL111111111111 -0.5048 10 O 9.1800 0.3295 0.8143 O.2 1 UNL111111111111 -0.5296 11 C -0.0445 1.5896 0.5926 C.3 1 UNL111111111111 0.1858 12 C 0.6058 1.2810 -0.7680 C.3 1 UNL111111111111 -0.3398 13 C -1.2828 2.5004 0.4525 C.3 1 UNL111111111111 -0.4116 14 C 2.0939 0.9485 -0.6160 C.3 1 UNL111111111111 -0.2625 15 C -2.5533 1.7259 0.0808 C.3 1 UNL111111111111 0.1787 16 C 2.9457 2.2083 -0.4420 C.3 1 UNL111111111111 -0.3396 17 C 4.4439 1.8708 -0.4866 C.3 1 UNL111111111111 0.1694 18 C 4.9413 1.2435 0.8182 C.3 1 UNL111111111111 -0.3737 19 C -3.6620 2.6860 -0.3691 C.3 1 UNL111111111111 -0.3967 20 C 6.4642 1.0860 0.8130 C.3 1 UNL111111111111 0.1891 21 C -4.9808 1.9261 -0.5859 C.3 1 UNL111111111111 0.1667 22 C 6.9982 0.0782 -0.2378 C.3 1 UNL111111111111 -0.3272 23 C -5.8855 1.9590 0.6659 C.3 1 UNL111111111111 -0.1892 24 C 6.5331 -1.3760 0.0363 C.3 1 UNL111111111111 0.1719 25 C -6.5343 3.3244 0.8708 C.3 1 UNL111111111111 -0.4230 26 C -6.9756 0.9174 0.5454 C.2 1 UNL111111111111 0.6092 27 C 8.4987 0.0857 -0.1501 C.2 1 UNL111111111111 0.6700 28 C -7.2441 -1.4216 0.0915 C.3 1 UNL111111111111 0.1643 29 C 5.2168 -1.6629 -0.6214 C.2 1 UNL111111111111 -0.2336 30 C -6.4185 -2.3775 -0.8068 C.3 1 UNL111111111111 -0.1376 31 C -7.4731 -1.9753 1.4916 C.3 1 UNL111111111111 -0.4988 32 C -6.5760 -1.9768 -2.2767 C.3 1 UNL111111111111 -0.4464 33 C 4.1592 -2.0706 0.0926 C.2 1 UNL111111111111 -0.1141 34 C -4.9771 -2.3089 -0.4036 C.2 1 UNL111111111111 -0.0930 35 C 2.8505 -2.3125 -0.4921 C.2 1 UNL111111111111 -0.1937 36 C -4.4177 -3.1740 0.4521 C.2 1 UNL111111111111 -0.2157 37 C 1.7537 -2.4081 0.2815 C.2 1 UNL111111111111 -0.1131 38 C -3.0357 -3.0569 0.8926 C.2 1 UNL111111111111 -0.1151 39 C 0.4147 -2.5761 -0.2523 C.2 1 UNL111111111111 -0.1830 40 C -2.0185 -2.7427 0.0720 C.2 1 UNL111111111111 -0.1873 41 C -0.6580 -2.6106 0.5599 C.2 1 UNL111111111111 -0.1284 42 H 0.6885 2.0440 1.2998 H 1 UNL111111111111 0.1355 43 H 0.4741 2.1216 -1.4700 H 1 UNL111111111111 0.1382 44 H 0.0840 0.4146 -1.2263 H 1 UNL111111111111 0.1572 45 H -1.4565 3.0135 1.4198 H 1 UNL111111111111 0.1606 46 H -1.0751 3.3022 -0.2762 H 1 UNL111111111111 0.1477 47 H 2.2335 0.2626 0.2462 H 1 UNL111111111111 0.1604 48 H 2.4368 0.3787 -1.5021 H 1 UNL111111111111 0.1399 49 H -2.8845 1.0660 0.9194 H 1 UNL111111111111 0.1535 50 H 2.7246 2.9336 -1.2512 H 1 UNL111111111111 0.1543 51 H 2.6879 2.7234 0.4997 H 1 UNL111111111111 0.1410 52 H 4.6847 1.2362 -1.3716 H 1 UNL111111111111 0.1394 53 H 4.6557 1.8613 1.6939 H 1 UNL111111111111 0.1673 54 H 4.4475 0.2683 0.9952 H 1 UNL111111111111 0.1751 55 H -3.7929 3.5026 0.3640 H 1 UNL111111111111 0.1641 56 H -3.3770 3.1956 -1.3093 H 1 UNL111111111111 0.1584 57 H 6.9595 2.0765 0.6605 H 1 UNL111111111111 0.1342 58 H -4.7783 0.8759 -0.9108 H 1 UNL111111111111 0.1478 59 H 6.6728 0.4057 -1.2563 H 1 UNL111111111111 0.1915 60 H -5.2622 1.6927 1.5597 H 1 UNL111111111111 0.1706 61 H 6.5359 -1.5897 1.1365 H 1 UNL111111111111 0.1758 62 H -7.2198 3.3195 1.7283 H 1 UNL111111111111 0.1563 63 H -5.7903 4.1108 1.0289 H 1 UNL111111111111 0.1441 64 H -7.1312 3.6142 -0.0098 H 1 UNL111111111111 0.1766 65 H -0.9828 -0.1521 0.6895 H 1 UNL111111111111 0.3380 66 H -1.9541 1.2094 -1.7450 H 1 UNL111111111111 0.3174 67 H 5.0695 3.7143 -0.0690 H 1 UNL111111111111 0.3172 68 H 7.7591 0.5143 2.1972 H 1 UNL111111111111 0.3505 69 H -5.4089 2.3229 -2.4834 H 1 UNL111111111111 0.3138 70 H -8.2014 -1.1307 -0.3955 H 1 UNL111111111111 0.1417 71 H 5.1884 -1.5395 -1.6993 H 1 UNL111111111111 0.1516 72 H -6.8186 -3.4126 -0.6685 H 1 UNL111111111111 0.1493 73 H 7.6806 -2.1557 -1.3968 H 1 UNL111111111111 0.3240 74 H -8.0497 -2.9052 1.4701 H 1 UNL111111111111 0.1533 75 H -6.5221 -2.1749 2.0024 H 1 UNL111111111111 0.1645 76 H -8.0320 -1.2560 2.1071 H 1 UNL111111111111 0.1685 77 H -7.6083 -2.1043 -2.6210 H 1 UNL111111111111 0.1469 78 H -6.3035 -0.9257 -2.4341 H 1 UNL111111111111 0.1538 79 H -5.9348 -2.5859 -2.9243 H 1 UNL111111111111 0.1491 80 H 4.2332 -2.2178 1.1759 H 1 UNL111111111111 0.1571 81 H 10.0442 -0.2487 -1.3316 H 1 UNL111111111111 0.3612 82 H -4.4160 -1.4718 -0.8242 H 1 UNL111111111111 0.1601 83 H 2.7993 -2.3925 -1.5767 H 1 UNL111111111111 0.1530 84 H -4.9786 -4.0003 0.8888 H 1 UNL111111111111 0.1506 85 H 1.8276 -2.3350 1.3716 H 1 UNL111111111111 0.1552 86 H -2.8717 -3.2497 1.9558 H 1 UNL111111111111 0.1495 87 H 0.3179 -2.6650 -1.3337 H 1 UNL111111111111 0.1522 88 H -2.1787 -2.5753 -0.9939 H 1 UNL111111111111 0.1581 89 H -0.5414 -2.5312 1.6455 H 1 UNL111111111111 0.1559 @BOND 1 1 11 1 2 1 65 1 3 2 15 1 4 2 66 1 5 3 17 1 6 3 67 1 7 4 20 1 8 4 68 1 9 5 21 1 10 5 69 1 11 6 26 1 12 6 28 1 13 7 24 1 14 7 73 1 15 8 27 1 16 8 81 1 17 9 26 2 18 10 27 2 19 11 12 1 20 11 13 1 21 11 42 1 22 12 14 1 23 12 43 1 24 12 44 1 25 13 15 1 26 13 45 1 27 13 46 1 28 14 16 1 29 14 47 1 30 14 48 1 31 15 19 1 32 15 49 1 33 16 17 1 34 16 50 1 35 16 51 1 36 17 18 1 37 17 52 1 38 18 20 1 39 18 53 1 40 18 54 1 41 19 21 1 42 19 55 1 43 19 56 1 44 20 22 1 45 20 57 1 46 21 23 1 47 21 58 1 48 22 24 1 49 22 27 1 50 22 59 1 51 23 25 1 52 23 26 1 53 23 60 1 54 24 29 1 55 24 61 1 56 25 62 1 57 25 63 1 58 25 64 1 59 28 30 1 60 28 31 1 61 28 70 1 62 29 33 2 63 29 71 1 64 30 32 1 65 30 34 1 66 30 72 1 67 31 74 1 68 31 75 1 69 31 76 1 70 32 77 1 71 32 78 1 72 32 79 1 73 33 35 1 74 33 80 1 75 34 36 2 76 34 82 1 77 35 37 2 78 35 83 1 79 36 38 1 80 36 84 1 81 37 39 1 82 37 85 1 83 38 40 2 84 38 86 1 85 39 41 2 86 39 87 1 87 40 41 1 88 40 88 1 89 41 89 1