@MOLECULE 2-[((r)-{[4-(aminomethyl)phenyl]amino}{[(1r)-1-phenylethyl]amino}methyl)amino]ethane-1,1-diol 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 O -5.2401 1.7324 -0.6043 O.3 1 UNL1111111 -0.6054 2 O -5.4522 0.1204 1.0018 O.3 1 UNL1111111 -0.6063 3 N -0.8356 -2.0365 0.6394 N.3 1 UNL1111111 -0.6187 4 N -2.6820 -0.6364 0.2926 N.3 1 UNL1111111 -0.5931 5 N -0.8634 -0.4497 -1.3009 N.pl3 1 UNL1111111 -0.6108 6 N 3.7210 3.1192 1.2197 N.3 1 UNL1111111 -0.6234 7 C -1.6132 -1.3758 -0.4240 C.3 1 UNL1111111 0.4074 8 C 0.2857 -2.8812 0.1783 C.3 1 UNL1111111 0.0785 9 C 1.5864 -2.1158 0.0302 C.ar 1 UNL1111111 -0.0535 10 C 0.4717 -4.0055 1.2135 C.3 1 UNL1111111 -0.4456 11 C -3.6253 0.0462 -0.6090 C.3 1 UNL1111111 -0.1649 12 C -0.0724 0.5985 -0.8051 C.ar 1 UNL1111111 0.2563 13 C 2.1185 -1.4056 1.1080 C.ar 1 UNL1111111 -0.1557 14 C 2.2613 -2.1288 -1.1900 C.ar 1 UNL1111111 -0.1730 15 C -4.5373 0.9057 0.2887 C.3 1 UNL1111111 0.4007 16 C 0.9391 1.1028 -1.6503 C.ar 1 UNL1111111 -0.2828 17 C -0.2795 1.1868 0.4525 C.ar 1 UNL1111111 -0.2634 18 C 1.5798 2.6836 0.0589 C.ar 1 UNL1111111 -0.1429 19 C 3.3137 -0.7060 0.9620 C.ar 1 UNL1111111 -0.1397 20 C 3.4560 -1.4261 -1.3354 C.ar 1 UNL1111111 -0.1313 21 C 1.7517 2.1379 -1.2134 C.ar 1 UNL1111111 -0.0914 22 C 0.5484 2.2180 0.8746 C.ar 1 UNL1111111 -0.0980 23 C 3.9827 -0.7130 -0.2608 C.ar 1 UNL1111111 -0.1531 24 C 2.5374 3.7258 0.5669 C.3 1 UNL1111111 -0.1028 25 H -2.0289 -2.1798 -1.1086 H 1 UNL1111111 0.1249 26 H 0.0002 -3.3473 -0.8023 H 1 UNL1111111 0.1357 27 H -0.5550 -1.3913 1.3782 H 1 UNL1111111 0.2907 28 H -3.1655 -1.2393 0.9634 H 1 UNL1111111 0.2916 29 H -0.5009 -0.8941 -2.1390 H 1 UNL1111111 0.2946 30 H 0.7170 -3.6091 2.2051 H 1 UNL1111111 0.1539 31 H 1.2787 -4.6821 0.9140 H 1 UNL1111111 0.1502 32 H -0.4502 -4.5904 1.3198 H 1 UNL1111111 0.1597 33 H -3.0604 0.7162 -1.3047 H 1 UNL1111111 0.1918 34 H -4.2232 -0.6397 -1.2411 H 1 UNL1111111 0.1265 35 H 1.6030 -1.3964 2.0669 H 1 UNL1111111 0.1529 36 H 1.8629 -2.6904 -2.0318 H 1 UNL1111111 0.1468 37 H -4.0165 1.4926 1.0735 H 1 UNL1111111 0.1473 38 H 1.0879 0.6776 -2.6382 H 1 UNL1111111 0.1552 39 H -1.0993 0.8506 1.0885 H 1 UNL1111111 0.1918 40 H 2.5356 2.5191 -1.8673 H 1 UNL1111111 0.1483 41 H 0.3888 2.6643 1.8561 H 1 UNL1111111 0.1496 42 H 3.7253 -0.1551 1.8054 H 1 UNL1111111 0.1491 43 H 3.9787 -1.4361 -2.2905 H 1 UNL1111111 0.1525 44 H 4.9157 -0.1653 -0.3752 H 1 UNL1111111 0.1515 45 H 2.8967 4.3832 -0.2563 H 1 UNL1111111 0.1462 46 H 2.0491 4.4041 1.3025 H 1 UNL1111111 0.1464 47 H -5.8911 2.2943 -0.1427 H 1 UNL1111111 0.3375 48 H -6.0544 -0.3774 0.4181 H 1 UNL1111111 0.3321 49 H 3.4468 2.5472 2.0036 H 1 UNL1111111 0.2428 50 H 4.2297 2.5343 0.5741 H 1 UNL1111111 0.2430 @BOND 1 38 16 1 2 43 20 1 3 29 5 1 4 36 14 1 5 40 21 1 6 16 21 ar 7 16 12 ar 8 20 14 ar 9 20 23 ar 10 33 11 1 11 5 12 1 12 5 7 1 13 34 11 1 14 21 18 ar 15 14 9 ar 16 25 7 1 17 12 17 ar 18 26 8 1 19 11 15 1 20 11 4 1 21 1 47 1 22 1 15 1 23 7 4 1 24 7 3 1 25 44 23 1 26 23 19 ar 27 45 24 1 28 9 8 1 29 9 13 ar 30 18 24 1 31 18 22 ar 32 8 3 1 33 8 10 1 34 15 2 1 35 15 37 1 36 4 28 1 37 48 2 1 38 17 22 ar 39 17 39 1 40 24 6 1 41 24 46 1 42 50 6 1 43 3 27 1 44 22 41 1 45 31 10 1 46 19 13 ar 47 19 42 1 48 13 35 1 49 10 32 1 50 10 30 1 51 6 49 1