@MOLECULE 6,6',7'-trimethoxy-2,2'-dimethyltubocuraran-12'-ol 85 91 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.4337 -0.1941 -1.2621 O.3 1 UNL11111111 -0.3116 2 O 2.9380 -2.3337 0.5349 O.3 1 UNL11111111 -0.2818 3 O -4.8065 1.0200 -2.1792 O.3 1 UNL11111111 -0.3073 4 O -6.9788 1.2052 -0.3393 O.3 1 UNL11111111 -0.2958 5 O 5.7789 -2.3047 0.1153 O.3 1 UNL11111111 -0.3017 6 O 2.7667 -2.8360 -2.1409 O.3 1 UNL11111111 -0.4544 7 N -1.8979 -0.9259 2.9317 N.3 1 UNL11111111 -0.4137 8 N 3.8062 3.7468 0.6564 N.3 1 UNL11111111 -0.4192 9 C -2.0450 -0.9340 1.4576 C.3 1 UNL11111111 0.0786 10 C 2.9406 2.5882 0.3245 C.3 1 UNL11111111 0.0682 11 C -3.3423 -0.3398 0.9608 C.ar 1 UNL11111111 -0.1703 12 C -3.1384 -1.3558 3.5995 C.3 1 UNL11111111 -0.1023 13 C -4.3654 -0.4864 3.2635 C.3 1 UNL11111111 -0.3226 14 C -4.4413 -0.1641 1.8048 C.ar 1 UNL11111111 0.0598 15 C -1.9147 -2.4067 0.9644 C.3 1 UNL11111111 -0.2913 16 C 3.6750 1.2696 0.2539 C.ar 1 UNL11111111 -0.1086 17 C 5.0424 3.7339 -0.1459 C.3 1 UNL11111111 -0.1036 18 C 5.8939 2.4601 0.0201 C.3 1 UNL11111111 -0.3230 19 C 5.0617 1.2179 0.0927 C.ar 1 UNL11111111 0.0362 20 C 2.2561 2.8902 -1.0411 C.3 1 UNL11111111 -0.2992 21 C -3.4664 0.0457 -0.3773 C.ar 1 UNL11111111 0.1337 22 C -1.4303 0.3902 3.4163 C.3 1 UNL11111111 -0.2730 23 C -0.6864 -2.5657 0.1277 C.ar 1 UNL11111111 -0.0143 24 C -5.6347 0.3589 1.3083 C.ar 1 UNL11111111 -0.2817 25 C 2.9455 0.0847 0.3599 C.ar 1 UNL11111111 -0.1841 26 C 0.9677 2.1430 -1.1450 C.ar 1 UNL11111111 -0.0411 27 C 4.0921 3.8000 2.1059 C.3 1 UNL11111111 -0.2754 28 C 5.7149 -0.0130 0.0338 C.ar 1 UNL11111111 -0.2677 29 C -4.6516 0.5646 -0.9037 C.ar 1 UNL11111111 0.0305 30 C -5.7522 0.7146 -0.0391 C.ar 1 UNL11111111 0.2064 31 C 3.5959 -1.1420 0.3111 C.ar 1 UNL11111111 0.0816 32 C 4.9894 -1.2039 0.1437 C.ar 1 UNL11111111 0.2032 33 C 0.5682 -2.3341 0.7038 C.ar 1 UNL11111111 -0.1615 34 C -0.7835 -2.9187 -1.2178 C.ar 1 UNL11111111 -0.1139 35 C -1.3650 0.6675 -1.1974 C.ar 1 UNL11111111 0.2265 36 C 0.8687 1.0253 -1.9800 C.ar 1 UNL11111111 -0.1070 37 C -0.1309 2.5445 -0.3815 C.ar 1 UNL11111111 -0.1080 38 C 1.7081 -2.4378 -0.0801 C.ar 1 UNL11111111 0.1044 39 C -0.3013 0.2788 -2.0185 C.ar 1 UNL11111111 -0.2299 40 C -1.3114 1.8077 -0.3998 C.ar 1 UNL11111111 -0.2663 41 C 1.6048 -2.7743 -1.4406 C.ar 1 UNL11111111 0.2092 42 C 0.3599 -3.0281 -2.0105 C.ar 1 UNL11111111 -0.2818 43 C -4.1443 0.2695 -3.1954 C.3 1 UNL11111111 -0.1941 44 C -7.2400 1.5896 -1.6831 C.3 1 UNL11111111 -0.1921 45 C 5.1431 -3.5762 0.0624 C.3 1 UNL11111111 -0.1975 46 H -1.1847 -0.3379 1.0367 H 1 UNL11111111 0.1662 47 H 2.1435 2.5283 1.1155 H 1 UNL11111111 0.1499 48 H -3.3338 -2.4107 3.3001 H 1 UNL11111111 0.1437 49 H -2.9646 -1.3718 4.6959 H 1 UNL11111111 0.1341 50 H -4.3273 0.4612 3.8422 H 1 UNL11111111 0.1580 51 H -5.2872 -1.0023 3.5993 H 1 UNL11111111 0.1557 52 H -2.8269 -2.7034 0.4133 H 1 UNL11111111 0.1540 53 H -1.8607 -3.0936 1.8371 H 1 UNL11111111 0.1691 54 H 5.6408 4.6328 0.1131 H 1 UNL11111111 0.1329 55 H 4.7488 3.8554 -1.2130 H 1 UNL11111111 0.1428 56 H 6.6189 2.3920 -0.8159 H 1 UNL11111111 0.1551 57 H 6.5092 2.5363 0.9416 H 1 UNL11111111 0.1552 58 H 2.9446 2.6394 -1.8698 H 1 UNL11111111 0.1523 59 H 2.0839 3.9850 -1.1223 H 1 UNL11111111 0.1668 60 H -0.4196 0.5749 3.0113 H 1 UNL11111111 0.1525 61 H -1.3417 0.3665 4.5131 H 1 UNL11111111 0.1377 62 H -2.0803 1.2326 3.1360 H 1 UNL11111111 0.1258 63 H -6.4954 0.4964 1.9616 H 1 UNL11111111 0.1799 64 H 1.8610 0.1166 0.4811 H 1 UNL11111111 0.1789 65 H 4.5708 2.8916 2.5038 H 1 UNL11111111 0.1315 66 H 4.7445 4.6611 2.3184 H 1 UNL11111111 0.1389 67 H 3.1465 3.9647 2.6483 H 1 UNL11111111 0.1426 68 H 6.7940 -0.0662 -0.0957 H 1 UNL11111111 0.1738 69 H 0.6520 -2.0709 1.7609 H 1 UNL11111111 0.1879 70 H -1.7623 -3.0958 -1.6624 H 1 UNL11111111 0.1564 71 H 1.7215 0.7258 -2.5889 H 1 UNL11111111 0.1570 72 H -0.0616 3.4368 0.2402 H 1 UNL11111111 0.1556 73 H -0.3908 -0.6042 -2.6452 H 1 UNL11111111 0.1700 74 H -2.1663 2.1154 0.1956 H 1 UNL11111111 0.1690 75 H 0.2760 -3.3041 -3.0558 H 1 UNL11111111 0.1552 76 H -3.1228 0.6509 -3.3105 H 1 UNL11111111 0.1462 77 H -4.1364 -0.8032 -2.9869 H 1 UNL11111111 0.1392 78 H -4.7448 0.4914 -4.0854 H 1 UNL11111111 0.1359 79 H -6.5866 2.4163 -1.9847 H 1 UNL11111111 0.1467 80 H -7.1395 0.7377 -2.3620 H 1 UNL11111111 0.1397 81 H -8.2846 1.9217 -1.6244 H 1 UNL11111111 0.1430 82 H 5.9947 -4.2530 -0.0757 H 1 UNL11111111 0.1396 83 H 4.4517 -3.6410 -0.7856 H 1 UNL11111111 0.1547 84 H 4.6273 -3.7836 1.0063 H 1 UNL11111111 0.1425 85 H 2.6058 -3.0232 -3.0977 H 1 UNL11111111 0.3214 @BOND 1 78 43 1 2 76 43 1 3 43 77 1 4 43 3 1 5 85 6 1 6 75 42 1 7 73 39 1 8 71 36 1 9 80 44 1 10 3 29 1 11 6 41 1 12 39 36 ar 13 39 35 ar 14 42 41 ar 15 42 34 ar 16 79 44 1 17 36 26 ar 18 58 20 1 19 44 81 1 20 44 4 1 21 70 34 1 22 41 38 ar 23 1 35 1 24 1 21 1 25 34 23 ar 26 55 17 1 27 35 40 ar 28 26 20 1 29 26 37 ar 30 59 20 1 31 20 10 1 32 29 21 ar 33 29 30 ar 34 56 18 1 35 83 45 1 36 40 37 ar 37 40 74 1 38 37 72 1 39 21 11 ar 40 4 30 1 41 17 18 1 42 17 54 1 43 17 8 1 44 68 28 1 45 38 2 1 46 38 33 ar 47 82 45 1 48 30 24 ar 49 18 19 1 50 18 57 1 51 28 19 ar 52 28 32 ar 53 45 5 1 54 45 84 1 55 19 16 ar 56 5 32 1 57 23 33 ar 58 23 15 1 59 32 31 ar 60 16 10 1 61 16 25 ar 62 31 25 ar 63 31 2 1 64 10 8 1 65 10 47 1 66 25 64 1 67 52 15 1 68 8 27 1 69 33 69 1 70 11 9 1 71 11 14 ar 72 15 9 1 73 15 53 1 74 46 9 1 75 24 14 ar 76 24 63 1 77 9 7 1 78 14 13 1 79 27 66 1 80 27 65 1 81 27 67 1 82 7 22 1 83 7 12 1 84 60 22 1 85 62 22 1 86 13 51 1 87 13 12 1 88 13 50 1 89 48 12 1 90 22 61 1 91 12 49 1