@MOLECULE otamixaban 59 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.0679 0.2020 -1.2424 O.3 1 UNL1 -0.4424 2 O 3.7348 1.2929 -2.2860 O.2 1 UNL1 -0.4932 3 O -0.4065 3.6864 1.3791 O.2 1 UNL1 -0.5264 4 O -8.6676 -2.5302 -0.2508 O.2 1 UNL1 -0.4708 5 N 0.6176 2.2592 -0.0469 N.am 1 UNL1 -0.6205 6 N 4.8046 -4.6851 0.6257 N.2 1 UNL1 -0.7086 7 N 3.4553 -3.6985 -1.0776 N.pl3 1 UNL1 -0.6410 8 N -7.6237 -1.8628 -0.1348 N.ar 1 UNL1 0.3889 9 C 3.0806 1.9751 -0.0495 C.3 1 UNL1 -0.2218 10 C 1.8962 2.9787 0.0066 C.3 1 UNL1 0.1255 11 C 3.1082 1.0730 1.1959 C.3 1 UNL1 -0.2774 12 C 1.9900 3.9720 -1.1599 C.3 1 UNL1 -0.4845 13 C 4.1390 -0.0018 1.0319 C.ar 1 UNL1 -0.0134 14 C 3.0382 1.1482 -1.3180 C.2 1 UNL1 0.6034 15 C 3.7399 -1.2793 0.6353 C.ar 1 UNL1 -0.1205 16 C -0.4741 2.7059 0.6646 C.2 1 UNL1 0.5815 17 C 5.4938 0.2742 1.2218 C.ar 1 UNL1 -0.1479 18 C 4.6991 -2.2621 0.3985 C.ar 1 UNL1 -0.0575 19 C -1.7142 1.8978 0.4995 C.ar 1 UNL1 -0.1292 20 C 6.4479 -0.7140 0.9861 C.ar 1 UNL1 -0.1456 21 C 6.0562 -1.9823 0.5642 C.ar 1 UNL1 -0.1396 22 C -2.4318 1.5478 1.6426 C.ar 1 UNL1 -0.0904 23 C -2.1666 1.5264 -0.7662 C.ar 1 UNL1 -0.1178 24 C -4.0528 0.4164 0.2554 C.ar 1 UNL1 0.0233 25 C 4.2565 -3.6000 -0.0727 C.2 1 UNL1 0.4288 26 C 2.0083 -0.7522 -2.3010 C.3 1 UNL1 -0.1746 27 C -3.5995 0.8001 1.5209 C.ar 1 UNL1 -0.1677 28 C -3.3377 0.7849 -0.8883 C.ar 1 UNL1 -0.1648 29 C -5.2827 -0.3679 0.1236 C.ar 1 UNL1 -0.1000 30 C -5.4185 -1.5979 0.7721 C.ar 1 UNL1 -0.0871 31 C -6.3446 0.0988 -0.6560 C.ar 1 UNL1 -0.0855 32 C -6.5861 -2.3360 0.6360 C.ar 1 UNL1 -0.2050 33 C -7.5061 -0.6510 -0.7776 C.ar 1 UNL1 -0.2040 34 H 4.0328 2.5710 -0.0842 H 1 UNL1 0.1809 35 H 1.9474 3.5464 0.9799 H 1 UNL1 0.1711 36 H 3.3103 1.6845 2.0993 H 1 UNL1 0.1589 37 H 2.1018 0.6312 1.3678 H 1 UNL1 0.1723 38 H 1.9507 3.4733 -2.1353 H 1 UNL1 0.1597 39 H 1.1574 4.6881 -1.1247 H 1 UNL1 0.1681 40 H 2.9195 4.5498 -1.1217 H 1 UNL1 0.1562 41 H 0.5921 1.4174 -0.6068 H 1 UNL1 0.3329 42 H 2.6816 -1.5024 0.4752 H 1 UNL1 0.1802 43 H 5.8088 1.2663 1.5401 H 1 UNL1 0.1543 44 H 7.5050 -0.4906 1.1198 H 1 UNL1 0.1544 45 H 6.8045 -2.7438 0.3482 H 1 UNL1 0.1616 46 H -2.0799 1.8710 2.6247 H 1 UNL1 0.1704 47 H -1.6152 1.8227 -1.6587 H 1 UNL1 0.1600 48 H 2.7862 -1.5138 -2.1252 H 1 UNL1 0.1760 49 H 1.0095 -1.1868 -2.1907 H 1 UNL1 0.1434 50 H 2.1439 -0.2799 -3.2774 H 1 UNL1 0.1426 51 H -4.1666 0.5254 2.4090 H 1 UNL1 0.1615 52 H -3.6946 0.4867 -1.8729 H 1 UNL1 0.1611 53 H -4.6037 -1.9894 1.3852 H 1 UNL1 0.1724 54 H -6.2694 1.0607 -1.1688 H 1 UNL1 0.1744 55 H 4.4664 -5.6086 0.4668 H 1 UNL1 0.2971 56 H 5.2812 -4.5393 1.4892 H 1 UNL1 0.3034 57 H 3.1512 -4.5891 -1.4237 H 1 UNL1 0.2735 58 H -6.7327 -3.3037 1.1224 H 1 UNL1 0.1995 59 H -8.3614 -0.3222 -1.3735 H 1 UNL1 0.2002 @BOND 1 50 26 1 2 26 49 1 3 26 48 1 4 26 1 1 5 2 14 2 6 38 12 1 7 52 28 1 8 47 23 1 9 57 7 1 10 59 33 1 11 14 1 1 12 14 9 1 13 54 31 1 14 12 39 1 15 12 40 1 16 12 10 1 17 7 25 1 18 28 23 ar 19 28 24 ar 20 33 31 ar 21 33 8 ar 22 23 19 ar 23 31 29 ar 24 41 5 1 25 4 8 2 26 8 32 ar 27 34 9 1 28 25 18 1 29 25 6 2 30 9 10 1 31 9 11 1 32 5 10 1 33 5 16 am 34 10 35 1 35 29 24 1 36 29 30 ar 37 24 27 ar 38 45 21 1 39 18 21 ar 40 18 15 ar 41 55 6 1 42 42 15 1 43 19 16 1 44 19 22 ar 45 21 20 ar 46 6 56 1 47 15 13 ar 48 32 30 ar 49 32 58 1 50 16 3 2 51 30 53 1 52 20 44 1 53 20 17 ar 54 13 11 1 55 13 17 ar 56 11 37 1 57 11 36 1 58 17 43 1 59 27 22 ar 60 27 51 1 61 22 46 1