@MOLECULE DB00948 61 64 1 SMALL USER_CHARGES @ATOM 1 S1 3.5089 3.9370 7.9694 S 1 noname -0.0163 2 O1 3.8395 2.9187 9.1450 O.2 1 noname -0.1859 3 O2 4.7019 4.9770 7.8179 O.2 1 noname -0.1859 4 N1 3.3188 3.0894 6.5314 N.3 1 noname 0.1451 5 C1 1.9876 4.8203 8.3509 C.3 1 noname 0.0609 6 C2 3.9513 1.8097 6.1658 C.2 1 noname 0.0721 7 C3 2.4962 3.4692 5.3934 C.3 1 noname 0.0395 8 O3 4.2890 0.9136 6.9692 O.2 1 noname -0.2696 9 N2 4.1230 1.7536 4.7022 N.3 1 noname 0.0940 10 C4 3.2350 2.8369 4.2153 C.3 1 noname 0.0310 11 C5 5.5372 1.9547 4.2748 C.2 1 noname 0.0128 12 O4 6.5015 2.0340 5.0662 O.2 1 noname -0.2830 13 N3 5.6651 2.0496 2.8015 N.3 1 noname -0.0541 14 C6 7.0706 1.9535 2.3629 C.3 1 noname 0.1143 15 C7 7.8294 3.2185 2.5251 C.2 1 noname -0.0435 16 C8 7.1314 1.4204 0.9151 C.2 1 noname 0.0522 17 C9 9.0040 3.1776 3.3430 C.2 1 noname -0.0498 18 C10 7.3980 4.4455 1.8972 C.2 1 noname -0.0498 19 O5 7.8789 1.8719 0.0208 O.2 1 noname -0.2883 20 N4 6.1909 0.3114 0.7358 N.3 1 noname -0.0633 21 C11 9.7992 4.3630 3.5073 C.2 1 noname -0.0586 22 C12 8.1894 5.6262 2.0674 C.2 1 noname -0.0586 23 C13 6.2258 -0.0516 -0.6800 C.3 1 noname 0.1135 24 C14 9.3812 5.5665 2.8561 C.2 1 noname -0.0611 25 C15 5.1010 0.5394 -1.5502 C.2 1 noname 0.0603 26 C16 5.6202 -1.4062 -1.0276 C.3 1 noname 0.0887 27 O6 4.7411 1.7034 -1.8297 O.2 1 noname -0.2864 28 N5 4.6093 -0.8117 -1.9291 N.3 1 noname -0.0432 29 S2 4.6650 -2.3222 0.2552 S.3 1 noname -0.1316 30 C17 3.2079 -1.0183 -1.4101 C.3 1 noname 0.1181 31 C18 3.0043 -2.2847 -0.5343 C.3 1 noname 0.0376 32 C19 2.1943 -1.0502 -2.5647 C.2 1 noname 0.1448 33 C20 1.9404 -2.0040 0.5288 C.3 1 noname -0.0486 34 C21 2.7295 -3.5092 -1.4096 C.3 1 noname -0.0486 35 O7 1.2698 -0.2100 -2.6081 O.2 1 noname -0.2489 36 O8 2.3023 -1.9856 -3.5321 O.3 1 noname -0.2134 37 H1 1.8689 4.8892 9.4322 H 1 noname 0.0441 38 H2 2.0333 5.8229 7.9257 H 1 noname 0.0441 39 H3 1.1395 4.2836 7.9257 H 1 noname 0.0441 40 H4 1.5305 2.9771 5.5095 H 1 noname 0.0464 41 H5 2.5474 4.5541 5.3008 H 1 noname 0.0464 42 H6 2.4865 2.3562 3.5854 H 1 noname 0.0455 43 H7 3.8897 3.6014 3.7970 H 1 noname 0.0455 44 H8 4.8855 2.1662 2.1700 H 1 noname 0.1335 45 H9 7.5539 1.2706 3.0615 H 1 noname 0.0618 46 H10 9.2911 2.2497 3.8376 H 1 noname 0.0626 47 H11 6.4857 4.4800 1.3017 H 1 noname 0.0626 48 H12 5.6256 -0.1209 1.4525 H 1 noname 0.1319 49 H13 10.7038 4.3495 4.1153 H 1 noname 0.0622 50 H14 7.8870 6.5634 1.6002 H 1 noname 0.0622 51 H15 7.2825 0.1882 -0.7985 H 1 noname 0.0592 52 H16 9.9890 6.4649 2.9641 H 1 noname 0.0622 53 H17 6.4187 -2.0125 -1.4553 H 1 noname 0.0611 54 H18 3.0607 -0.1463 -0.7728 H 1 noname 0.0595 55 H19 2.3782 -2.1195 1.5203 H 1 noname 0.0245 56 H20 1.5696 -0.9858 0.4117 H 1 noname 0.0245 57 H21 1.1155 -2.7068 0.4117 H 1 noname 0.0245 58 H22 2.5356 -4.3736 -0.7745 H 1 noname 0.0245 59 H23 1.8603 -3.3183 -2.0389 H 1 noname 0.0245 60 H24 3.5970 -3.7080 -2.0389 H 1 noname 0.0245 61 H25 2.2583 -2.8599 -3.1381 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 7 10 1 10 9 11 1 11 9 10 1 12 11 12 2 13 11 13 1 14 14 13 1 15 14 15 1 16 14 16 1 17 15 17 2 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 1 22 18 22 2 23 23 20 1 24 21 24 2 25 22 24 1 26 23 25 1 27 23 26 1 28 25 27 2 29 25 28 1 30 26 29 1 31 26 28 1 32 28 30 1 33 29 31 1 34 30 32 1 35 30 31 1 36 31 33 1 37 31 34 1 38 32 35 2 39 32 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 7 41 1 45 10 42 1 46 10 43 1 47 13 44 1 48 14 45 1 49 17 46 1 50 18 47 1 51 20 48 1 52 21 49 1 53 22 50 1 54 23 51 1 55 24 52 1 56 26 53 1 57 30 54 1 58 33 55 1 59 33 56 1 60 33 57 1 61 34 58 1 62 34 59 1 63 34 60 1 64 36 61 1 @SUBSTRUCTURE 1 noname 1