@MOLECULE (1r,2s,3s,4r,5r)-4-[(cyclohexylmethyl)amino]-5-(hydroxymethyl)-1,2,3-cyclopentanetriol 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6360 -0.2242 -0.2674 C.3 1 UNL1111 -0.1074 2 C -3.8346 -0.1170 -1.2253 C.3 1 UNL1111 -0.2829 3 C -5.0950 -0.6808 -0.5567 C.3 1 UNL1111 -0.2634 4 C -5.3931 0.0678 0.7491 C.3 1 UNL1111 -0.2635 5 C -4.1912 -0.0036 1.7006 C.3 1 UNL1111 -0.2650 6 C -2.9315 0.5551 1.0248 C.3 1 UNL1111 -0.2785 7 C 1.5896 1.5301 -0.5754 C.3 1 UNL1111 0.0665 8 C 2.7719 1.3567 0.4052 C.3 1 UNL1111 0.0609 9 C 2.8420 -0.1501 0.7317 C.3 1 UNL1111 0.1007 10 C 2.2102 -0.8516 -0.4861 C.3 1 UNL1111 -0.2442 11 C 1.7417 -2.2651 -0.1529 C.3 1 UNL1111 0.0187 12 O 2.0324 2.0850 -1.7930 O.3 1 UNL1111 -0.5575 13 O 2.4189 2.1002 1.5512 O.3 1 UNL1111 -0.5698 14 O 4.2038 -0.4841 0.8634 O.3 1 UNL1111 -0.5705 15 O 2.8812 -3.0797 0.0713 O.3 1 UNL1111 -0.5730 16 C 1.0815 0.1011 -0.9564 C.3 1 UNL1111 0.0307 17 N -0.1792 -0.2662 -0.2994 N.3 1 UNL1111 -0.5630 18 C -1.3679 0.3124 -0.9666 C.3 1 UNL1111 -0.1238 19 H -2.4722 -1.3008 -0.0138 H 1 UNL1111 0.1542 20 H -3.9999 0.9366 -1.5155 H 1 UNL1111 0.1379 21 H -3.6280 -0.6676 -2.1609 H 1 UNL1111 0.1325 22 H -2.0745 0.4921 1.7190 H 1 UNL1111 0.1312 23 H -3.0694 1.6289 0.8008 H 1 UNL1111 0.1371 24 H -1.3573 -0.0165 -2.0299 H 1 UNL1111 0.1435 25 H -1.3642 1.4219 -0.9754 H 1 UNL1111 0.1187 26 H -5.9559 -0.6031 -1.2450 H 1 UNL1111 0.1303 27 H -4.9629 -1.7597 -0.3518 H 1 UNL1111 0.1361 28 H -5.6372 1.1237 0.5295 H 1 UNL1111 0.1362 29 H -6.2888 -0.3589 1.2357 H 1 UNL1111 0.1297 30 H -4.4066 0.5598 2.6266 H 1 UNL1111 0.1316 31 H -4.0190 -1.0508 2.0123 H 1 UNL1111 0.1364 32 H 0.7937 2.1742 -0.1476 H 1 UNL1111 0.1445 33 H 3.7317 1.7357 -0.0040 H 1 UNL1111 0.1537 34 H 2.3809 2.9891 -1.6589 H 1 UNL1111 0.3235 35 H 0.9565 0.0361 -2.0667 H 1 UNL1111 0.1671 36 H 2.3322 -0.3925 1.6878 H 1 UNL1111 0.1370 37 H 3.1142 2.0214 2.2374 H 1 UNL1111 0.3322 38 H 2.9804 -0.9053 -1.2960 H 1 UNL1111 0.1669 39 H 4.2922 -1.4669 0.8554 H 1 UNL1111 0.3431 40 H 1.1957 -2.3289 0.8071 H 1 UNL1111 0.1515 41 H 1.1103 -2.6961 -0.9484 H 1 UNL1111 0.1307 42 H 3.3207 -3.3057 -0.7694 H 1 UNL1111 0.3146 43 H -0.1615 -0.0326 0.6928 H 1 UNL1111 0.2647 @BOND 1 1 2 1 2 1 6 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 22 1 18 6 23 1 19 7 8 1 20 7 12 1 21 7 16 1 22 7 32 1 23 8 9 1 24 8 13 1 25 8 33 1 26 9 10 1 27 9 14 1 28 9 36 1 29 10 11 1 30 10 16 1 31 10 38 1 32 11 15 1 33 11 40 1 34 11 41 1 35 12 34 1 36 13 37 1 37 14 39 1 38 15 42 1 39 16 35 1 40 17 18 1 41 17 16 1 42 17 43 1 43 18 24 1 44 18 25 1