@MOLECULE erisimin 80 85 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.6110 0.9172 -1.2411 O.3 1 UNL1 -0.5719 2 O -2.5116 -0.8688 -1.3738 O.3 1 UNL1 -0.6011 3 O -3.8533 -0.8891 1.1752 O.3 1 UNL1 -0.4265 4 O -0.6799 -2.5669 -2.2953 O.2 1 UNL1 -0.4654 5 O 8.2797 0.2808 -0.1231 O.3 1 UNL1 -0.3970 6 O -4.9922 1.0551 0.9317 O.3 1 UNL1 -0.4881 7 O 8.2671 1.8017 -1.7621 O.2 1 UNL1 -0.4216 8 O -6.8760 -0.2507 -1.7841 O.3 1 UNL1 -0.5673 9 O -8.1539 1.8482 -0.6699 O.3 1 UNL1 -0.5430 10 C 2.9218 0.4064 -0.1139 C.3 1 UNL1 0.2872 11 C 1.5775 -0.1516 -0.6268 C.3 1 UNL1 -0.1894 12 C 3.8046 -0.6397 0.6314 C.3 1 UNL1 0.0264 13 C 0.7998 -0.9166 0.4584 C.3 1 UNL1 -0.1160 14 C -0.5061 -1.5015 -0.1389 C.3 1 UNL1 -0.1451 15 C -1.3810 -0.3410 -0.7127 C.3 1 UNL1 0.3478 16 C 4.8456 0.2427 1.3958 C.3 1 UNL1 -0.1455 17 C 2.9526 -1.3744 1.6867 C.3 1 UNL1 -0.2928 18 C 1.6930 -1.9993 1.0846 C.3 1 UNL1 -0.2889 19 C 2.8474 1.6201 0.8339 C.3 1 UNL1 -0.3002 20 C 0.7283 0.9997 -1.1862 C.3 1 UNL1 -0.2716 21 C -0.5887 0.4810 -1.7521 C.3 1 UNL1 -0.3477 22 C 4.0870 1.5495 1.7416 C.3 1 UNL1 -0.2641 23 C -1.3443 -2.2644 0.9045 C.3 1 UNL1 -0.2635 24 C -1.9642 0.5533 0.3931 C.3 1 UNL1 -0.3675 25 C 4.4538 -1.6407 -0.3160 C.3 1 UNL1 -0.4656 26 C -1.7786 -1.3596 2.0593 C.3 1 UNL1 -0.2960 27 C -2.6530 -0.2106 1.5282 C.3 1 UNL1 0.1541 28 C -0.1525 -2.5221 -1.2091 C.2 1 UNL1 0.3513 29 C 6.0537 0.5191 0.5841 C.2 1 UNL1 0.0371 30 C 7.3481 -0.2258 0.8411 C.3 1 UNL1 -0.0806 31 C 6.2526 1.3824 -0.4259 C.2 1 UNL1 -0.3061 32 C -4.7432 -0.2161 0.3365 C.3 1 UNL1 0.3342 33 C 7.6472 1.2569 -0.8983 C.2 1 UNL1 0.5803 34 C -6.0192 -1.0701 0.3453 C.3 1 UNL1 -0.4086 35 C -7.1254 -0.3282 -0.3941 C.3 1 UNL1 0.1096 36 C -5.9152 1.8424 0.1955 C.3 1 UNL1 0.1129 37 C -7.2792 1.1119 0.1488 C.3 1 UNL1 0.0436 38 C -6.0111 3.1473 0.9750 C.3 1 UNL1 -0.4615 39 H 3.7482 0.2349 -1.9251 H 1 UNL1 0.3189 40 H -2.2341 -1.5125 -2.0656 H 1 UNL1 0.3496 41 H -5.9199 -0.1851 -1.9789 H 1 UNL1 0.3253 42 H -8.0215 1.5956 -1.6142 H 1 UNL1 0.3336 43 H 1.8088 -0.8579 -1.4630 H 1 UNL1 0.1430 44 H 0.5147 -0.1950 1.2645 H 1 UNL1 0.1536 45 H 5.1459 -0.2742 2.3383 H 1 UNL1 0.1439 46 H 2.6637 -0.6715 2.4931 H 1 UNL1 0.1454 47 H 3.5607 -2.1580 2.1768 H 1 UNL1 0.1407 48 H 1.9785 -2.7655 0.3412 H 1 UNL1 0.1389 49 H 1.1366 -2.5372 1.8775 H 1 UNL1 0.1468 50 H 1.9176 1.6066 1.4227 H 1 UNL1 0.1414 51 H 2.8381 2.5564 0.2434 H 1 UNL1 0.1672 52 H 1.3016 1.5323 -1.9739 H 1 UNL1 0.1608 53 H 0.5356 1.7587 -0.4051 H 1 UNL1 0.1404 54 H -1.2160 1.3194 -2.1106 H 1 UNL1 0.1582 55 H -0.4053 -0.1431 -2.6500 H 1 UNL1 0.1619 56 H 4.7327 2.4334 1.5968 H 1 UNL1 0.1543 57 H 3.7986 1.5582 2.8051 H 1 UNL1 0.1334 58 H -0.8000 -3.1434 1.2906 H 1 UNL1 0.1310 59 H -2.2627 -2.6571 0.4060 H 1 UNL1 0.1771 60 H -2.6840 1.2669 -0.0616 H 1 UNL1 0.1755 61 H -1.1618 1.1833 0.8222 H 1 UNL1 0.1530 62 H 5.1074 -1.1514 -1.0512 H 1 UNL1 0.1613 63 H 3.7044 -2.2125 -0.8757 H 1 UNL1 0.1501 64 H 5.0696 -2.3660 0.2287 H 1 UNL1 0.1509 65 H -0.9122 -0.9555 2.6091 H 1 UNL1 0.1398 66 H -2.3649 -1.9499 2.7936 H 1 UNL1 0.1559 67 H -2.9355 0.4977 2.3430 H 1 UNL1 0.1275 68 H 0.6157 -3.2661 -0.9558 H 1 UNL1 0.1116 69 H 7.7850 -0.0230 1.8333 H 1 UNL1 0.1573 70 H 7.2774 -1.3118 0.6664 H 1 UNL1 0.1558 71 H 5.5584 2.0678 -0.8849 H 1 UNL1 0.2098 72 H -4.3066 -0.0596 -0.6734 H 1 UNL1 0.1329 73 H -6.3144 -1.2827 1.3922 H 1 UNL1 0.1799 74 H -5.8179 -2.0567 -0.1148 H 1 UNL1 0.1768 75 H -8.0990 -0.8708 -0.3612 H 1 UNL1 0.1552 76 H -5.5198 2.0074 -0.8306 H 1 UNL1 0.1188 77 H -7.7734 1.1156 1.1443 H 1 UNL1 0.1543 78 H -6.1902 2.9585 2.0416 H 1 UNL1 0.1594 79 H -6.8395 3.7619 0.5965 H 1 UNL1 0.1674 80 H -5.0852 3.7274 0.9011 H 1 UNL1 0.1497 @BOND 1 55 21 1 2 4 28 2 3 54 21 1 4 40 2 1 5 41 8 1 6 52 20 1 7 39 1 1 8 8 35 1 9 7 33 2 10 21 20 1 11 21 15 1 12 42 9 1 13 43 11 1 14 2 15 1 15 1 10 1 16 28 68 1 17 28 14 1 18 20 11 1 19 20 53 1 20 62 25 1 21 33 31 1 22 33 5 1 23 71 31 1 24 63 25 1 25 76 36 1 26 15 14 1 27 15 24 1 28 72 32 1 29 9 37 1 30 11 10 1 31 11 13 1 32 31 29 2 33 35 75 1 34 35 37 1 35 35 34 1 36 25 64 1 37 25 12 1 38 14 13 1 39 14 23 1 40 5 30 1 41 74 34 1 42 10 12 1 43 10 19 1 44 60 24 1 45 37 36 1 46 37 77 1 47 36 6 1 48 36 38 1 49 51 19 1 50 32 34 1 51 32 6 1 52 32 3 1 53 48 18 1 54 34 73 1 55 24 61 1 56 24 27 1 57 59 23 1 58 13 18 1 59 13 44 1 60 29 30 1 61 29 16 1 62 79 38 1 63 12 16 1 64 12 17 1 65 70 30 1 66 19 50 1 67 19 22 1 68 30 69 1 69 80 38 1 70 23 58 1 71 23 26 1 72 38 78 1 73 18 17 1 74 18 49 1 75 3 27 1 76 16 22 1 77 16 45 1 78 27 26 1 79 27 67 1 80 56 22 1 81 17 47 1 82 17 46 1 83 22 57 1 84 26 65 1 85 26 66 1