@MOLECULE 2-(3-methyl-3h-diaziren-3-yl)ethyl 2-acetamido-2-deoxy-1-thio-beta-d-galactopyranoside 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1473 1.7800 -0.6418 S.3 1 UNL111111111 0.0085 2 O 0.2740 -0.7614 -0.3192 O.3 1 UNL111111111 -0.4109 3 O -3.6302 -1.5952 0.6258 O.3 1 UNL111111111 -0.5209 4 O -1.7545 -2.5803 -1.1582 O.3 1 UNL111111111 -0.5396 5 O 2.0827 -3.2376 0.3477 O.3 1 UNL111111111 -0.5621 6 O -3.7933 1.6115 -1.1602 O.2 1 UNL111111111 -0.5225 7 N -2.6818 1.1585 0.7594 N.am 1 UNL111111111 -0.6133 8 N 5.2581 1.6071 0.7822 N.2 1 UNL111111111 -0.1009 9 N 5.1004 1.6342 -0.4480 N.2 1 UNL111111111 -0.0987 10 C -1.9378 0.0739 0.1393 C.3 1 UNL111111111 -0.0129 11 C -2.2772 -1.2913 0.8065 C.3 1 UNL111111111 0.0568 12 C -1.3986 -2.4048 0.1914 C.3 1 UNL111111111 0.0373 13 C -0.4172 0.2972 0.3025 C.3 1 UNL111111111 0.0116 14 C 0.0875 -2.0275 0.3065 C.3 1 UNL111111111 0.0247 15 C 0.9842 -2.9676 -0.5088 C.3 1 UNL111111111 -0.0117 16 C 4.0620 0.8291 0.2936 C.3 1 UNL111111111 0.0697 17 C 2.6911 1.4305 0.4919 C.3 1 UNL111111111 -0.2788 18 C 1.9341 1.4251 -0.8330 C.3 1 UNL111111111 -0.3062 19 C 4.1613 -0.6641 0.2616 C.3 1 UNL111111111 -0.4667 20 C -3.6412 1.8434 0.0189 C.2 1 UNL111111111 0.6256 21 C -4.4130 2.8845 0.7779 C.3 1 UNL111111111 -0.5275 22 H -2.2100 0.0199 -0.9566 H 1 UNL111111111 0.1984 23 H -2.1753 -1.2494 1.9131 H 1 UNL111111111 0.1474 24 H -1.6313 -3.3949 0.6447 H 1 UNL111111111 0.1684 25 H -0.1193 0.3773 1.3677 H 1 UNL111111111 0.1346 26 H 0.4287 -1.9790 1.3658 H 1 UNL111111111 0.1576 27 H -2.6200 1.2550 1.7572 H 1 UNL111111111 0.3086 28 H 1.3618 -2.4739 -1.4261 H 1 UNL111111111 0.1427 29 H 0.4716 -3.9089 -0.7746 H 1 UNL111111111 0.1378 30 H 2.7585 2.4606 0.9043 H 1 UNL111111111 0.1660 31 H 2.1595 0.8425 1.2721 H 1 UNL111111111 0.1656 32 H 2.3354 2.1982 -1.5205 H 1 UNL111111111 0.1747 33 H 2.0641 0.4555 -1.3554 H 1 UNL111111111 0.1760 34 H -3.8054 -1.8359 -0.3169 H 1 UNL111111111 0.3369 35 H -1.4263 -1.8254 -1.7024 H 1 UNL111111111 0.3320 36 H 4.8481 -1.0266 -0.5162 H 1 UNL111111111 0.1678 37 H 4.5118 -1.0665 1.2249 H 1 UNL111111111 0.1724 38 H 3.1826 -1.1404 0.0678 H 1 UNL111111111 0.1922 39 H 2.6212 -3.9727 -0.0046 H 1 UNL111111111 0.3210 40 H -5.0757 3.4365 0.0901 H 1 UNL111111111 0.1893 41 H -5.0505 2.4360 1.5510 H 1 UNL111111111 0.1740 42 H -3.7542 3.6215 1.2556 H 1 UNL111111111 0.1750 @BOND 1 1 13 1 2 1 18 1 3 2 13 1 4 2 14 1 5 3 11 1 6 3 34 1 7 4 12 1 8 4 35 1 9 5 15 1 10 5 39 1 11 6 20 2 12 7 10 1 13 7 20 am 14 7 27 1 15 8 9 2 16 8 16 1 17 9 16 1 18 10 11 1 19 10 13 1 20 10 22 1 21 11 12 1 22 11 23 1 23 12 14 1 24 12 24 1 25 13 25 1 26 14 15 1 27 14 26 1 28 15 28 1 29 15 29 1 30 16 17 1 31 16 19 1 32 17 18 1 33 17 30 1 34 17 31 1 35 18 32 1 36 18 33 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 21 1 41 21 40 1 42 21 41 1 43 21 42 1