@MOLECULE 50194867 55 56 1 SMALL USER_CHARGES @ATOM 1 S1 -0.2518 -1.3143 -0.8298 S 1 noname -0.0324 2 O1 -0.4240 -2.7614 -0.1937 O.2 1 noname -0.1968 3 O2 -0.2368 -1.4307 -2.4154 O.2 1 noname -0.1968 4 C1 1.2374 -0.6199 -0.2884 C.2 1 noname 0.0134 5 C2 -1.6233 -0.2669 -0.3180 C.3 1 noname 0.0505 6 C3 1.3240 0.8018 -0.1844 C.2 1 noname 0.0143 7 C4 2.3176 -1.4975 0.0318 C.2 1 noname 0.0143 8 C5 2.5508 1.3765 0.2730 C.2 1 noname -0.0288 9 C6 3.5455 -0.9255 0.4896 C.2 1 noname -0.0288 10 C7 3.6422 0.5043 0.6167 C.2 1 noname -0.0140 11 C8 4.8848 1.0864 1.0968 C.3 1 noname 0.0282 12 N1 5.6628 1.3099 -0.1007 N.3 1 noname -0.0653 13 C9 6.9519 1.8985 0.2339 C.2 1 noname 0.0418 14 O3 7.3353 2.1730 1.3915 O.2 1 noname -0.2850 15 C10 7.7385 2.1231 -0.9917 C.2 1 noname 0.0436 16 N2 8.9963 2.6819 -0.8296 N.2 1 noname -0.2575 17 C11 7.2746 1.7982 -2.3146 C.2 1 noname -0.0226 18 C12 9.8699 2.9630 -1.8536 C.2 1 noname 0.0696 19 C13 8.1507 2.0750 -3.3964 C.2 1 noname 0.0303 20 N3 11.0740 3.5048 -1.6251 N.3 1 noname -0.0927 21 C14 9.4274 2.6481 -3.1686 C.2 1 noname 0.0059 22 N4 7.7666 1.7913 -4.6484 N.3 1 noname -0.1404 23 C15 10.9146 4.7543 -0.9916 C.3 1 noname 0.0382 24 C16 10.2031 2.8888 -4.1734 C.1 1 noname 0.0747 25 C17 12.2894 5.3729 -0.7307 C.3 1 noname -0.0290 26 C18 10.1002 5.6835 -1.8940 C.3 1 noname 0.0592 27 N5 10.8923 3.1026 -5.0663 N.1 1 noname -0.1793 28 C19 13.1038 4.4438 0.1717 C.3 1 noname -0.0612 29 C20 12.1165 6.7288 -0.0432 C.3 1 noname -0.0612 30 O4 10.7809 5.8616 -3.1274 O.3 1 noname -0.3946 31 H1 -1.6679 -0.2328 0.7705 H 1 noname 0.0430 32 H2 -1.4760 0.7405 -0.7073 H 1 noname 0.0430 33 H3 -2.5564 -0.6741 -0.7073 H 1 noname 0.0430 34 H4 0.4749 1.4325 -0.4477 H 1 noname 0.0638 35 H5 2.2075 -2.5771 -0.0705 H 1 noname 0.0638 36 H6 2.6520 2.4584 0.3582 H 1 noname 0.0626 37 H7 4.3914 -1.5669 0.7368 H 1 noname 0.0626 38 H8 4.6543 2.0597 1.5300 H 1 noname 0.0483 39 H9 5.4003 0.3331 1.6924 H 1 noname 0.0483 40 H10 5.3509 1.0873 -1.0353 H 1 noname 0.1317 41 H11 6.2934 1.3576 -2.4911 H 1 noname 0.0664 42 H12 11.9408 3.0549 -1.8826 H 1 noname 0.1301 43 H13 6.7856 1.6843 -4.8636 H 1 noname 0.1243 44 H14 8.4580 1.6843 -5.3768 H 1 noname 0.1243 45 H15 10.3895 4.5368 -0.0615 H 1 noname 0.0495 46 H16 12.8119 5.5096 -1.6775 H 1 noname 0.0314 47 H17 9.1684 5.1775 -2.1465 H 1 noname 0.0580 48 H18 10.0765 6.6694 -1.4299 H 1 noname 0.0580 49 H19 12.8977 4.6789 1.2159 H 1 noname 0.0234 50 H20 12.8277 3.4086 -0.0290 H 1 noname 0.0234 51 H21 14.1663 4.5818 -0.0290 H 1 noname 0.0234 52 H22 12.1338 6.5927 1.0381 H 1 noname 0.0234 53 H23 12.9290 7.3924 -0.3390 H 1 noname 0.0234 54 H24 11.1634 7.1672 -0.3390 H 1 noname 0.0234 55 H25 10.9891 5.0037 -3.5048 H 1 noname 0.2100 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 19 21 1 24 23 20 1 25 21 24 1 26 23 25 1 27 23 26 1 28 24 27 3 29 25 28 1 30 25 29 1 31 26 30 1 32 5 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 7 35 1 37 8 36 1 38 9 37 1 39 11 38 1 40 11 39 1 41 12 40 1 42 17 41 1 43 20 42 1 44 22 43 1 45 22 44 1 46 23 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 52 1 54 29 53 1 55 29 54 1 56 30 55 1 @SUBSTRUCTURE 1 noname 1