@MOLECULE 91617966 98 100 1 SMALL USER_CHARGES @ATOM 1 S1 1.1037 -3.6275 -2.3463 S 1 noname 0.0480 2 O1 -2.0395 -1.8618 -0.4801 O.3 1 noname -0.1986 3 O2 1.5590 -4.2727 -3.7415 O.2 1 noname -0.1904 4 O3 1.1289 -2.0431 -2.5802 O.2 1 noname -0.1904 5 O4 -2.1114 -1.1807 -2.6639 O.2 1 noname -0.2468 6 O5 -4.7166 -5.2446 -1.0047 O.2 1 noname -0.2805 7 O6 -6.9290 -2.0140 -1.9521 O.3 1 noname -0.3050 8 O7 -5.6875 -2.9519 3.3544 O.2 1 noname -0.2993 9 O8 -5.3656 0.9802 -0.8759 O.2 1 noname -0.2957 10 O9 -9.9845 1.9786 -1.5896 O.3 1 noname -0.3884 11 N1 -2.8773 -4.4783 -2.0602 N.3 1 noname -0.0461 12 N2 1.8097 -5.7917 0.8028 N.3 1 noname -0.3025 13 N3 -4.8018 -2.0859 -2.5859 N.2 1 noname -0.1567 14 N4 -7.1388 -1.7659 2.1054 N.3 1 noname -0.0782 15 C1 -0.5924 -4.2300 -1.9303 C.3 1 noname 0.0950 16 C2 -1.8724 -3.4856 -2.4074 C.3 1 noname 0.1223 17 C3 -0.8782 -5.6355 -2.5158 C.3 1 noname -0.0185 18 C4 -2.3440 -5.8178 -2.1212 C.3 1 noname 0.0087 19 C5 2.3724 -4.0888 -1.0797 C.3 1 noname 0.0703 20 C6 -2.0064 -2.1171 -1.8368 C.2 1 noname 0.1512 21 C7 -4.1962 -4.3159 -1.6726 C.2 1 noname 0.0609 22 C8 1.8726 -4.3336 0.3818 C.3 1 noname 0.0145 23 C9 -2.2239 -0.5711 0.1692 C.3 1 noname 0.0756 24 C10 -1.1295 0.4916 -0.2824 C.3 1 noname -0.0194 25 C11 -2.4594 -0.7310 1.7286 C.3 1 noname 0.0016 26 C12 -5.0614 -3.2317 -1.9390 C.2 1 noname 0.1059 27 C13 0.4550 -6.4513 0.8567 C.3 1 noname -0.0046 28 C14 2.6041 -6.1944 2.0114 C.3 1 noname -0.0046 29 C15 0.3615 0.0778 -0.1286 C.3 1 noname -0.0603 30 C16 -1.3014 1.9199 0.2900 C.3 1 noname -0.0603 31 C17 -1.2222 -1.1997 2.5498 C.3 1 noname -0.0565 32 C18 -3.5768 -1.5951 2.1070 C.2 1 noname -0.0368 33 C19 -6.4008 -3.1794 -1.5584 C.2 1 noname 0.1203 34 C20 -0.6026 -5.9310 1.8514 C.3 1 noname -0.0524 35 C21 4.1211 -5.9335 1.9931 C.3 1 noname -0.0524 36 C22 -5.9190 -1.3427 -2.5379 C.2 1 noname 0.1190 37 C23 -4.8768 -1.2544 2.0005 C.2 1 noname 0.0167 38 C24 -6.0290 0.0617 -2.9452 C.3 1 noname 0.0715 39 C25 -5.8902 -2.0442 2.5118 C.2 1 noname 0.0131 40 C26 -6.2677 0.8721 -1.7372 C.2 1 noname 0.1403 41 C27 -7.5288 1.6094 -1.4698 C.3 1 noname 0.0363 42 C28 -8.9435 0.9053 -1.5968 C.3 1 noname 0.0796 43 C29 -8.3624 -2.2842 2.6298 C.3 1 noname 0.0214 44 C30 -9.1133 -0.2207 -0.6145 C.2 1 noname -0.0534 45 C31 -9.2811 -1.3240 2.0859 C.2 1 noname -0.0667 46 C32 -10.2266 -0.6319 0.0783 C.2 1 noname -0.0560 47 C33 -10.0139 -1.6199 0.9943 C.2 1 noname -0.0617 48 C34 -11.6012 -0.1169 -0.0247 C.3 1 noname -0.0400 49 H1 -0.6567 -4.2379 -0.8421 H 1 noname 0.0522 50 H2 -1.8353 -3.4091 -3.5023 H 1 noname 0.0597 51 H3 -0.7864 -5.6232 -3.6023 H 1 noname 0.0296 52 H4 -0.2483 -6.4473 -2.1661 H 1 noname 0.0296 53 H5 -2.8672 -6.4217 -2.8669 H 1 noname 0.0436 54 H6 -2.4164 -6.3131 -1.1463 H 1 noname 0.0436 55 H7 2.9115 -4.9655 -1.4397 H 1 noname 0.0476 56 H8 3.1062 -3.2750 -1.0659 H 1 noname 0.0476 57 H9 0.9322 -3.8184 0.5447 H 1 noname 0.0443 58 H10 2.5529 -3.7908 1.0366 H 1 noname 0.0443 59 H11 -3.1750 -0.1942 -0.2197 H 1 noname 0.0618 60 H12 -1.2464 0.6382 -1.3576 H 1 noname 0.0324 61 H13 -2.6935 0.2587 2.1323 H 1 noname 0.0370 62 H14 2.1792 -5.6888 2.8794 H 1 noname 0.0427 63 H15 2.5176 -7.2758 2.1739 H 1 noname 0.0427 64 H16 0.0001 -6.4082 -0.1035 H 1 noname 0.0427 65 H17 0.5750 -7.5161 1.0662 H 1 noname 0.0427 66 H18 -0.5072 2.5719 -0.0841 H 1 noname 0.0234 67 H19 -2.2527 2.3388 -0.0339 H 1 noname 0.0234 68 H20 -1.2447 1.9123 1.3777 H 1 noname 0.0234 69 H21 1.0231 0.8696 -0.4955 H 1 noname 0.0234 70 H22 0.6680 -0.1057 0.8835 H 1 noname 0.0234 71 H23 0.5510 -0.8266 -0.6864 H 1 noname 0.0234 72 H24 -1.4692 -1.3011 3.6110 H 1 noname 0.0237 73 H25 -0.8432 -2.1571 2.1698 H 1 noname 0.0237 74 H26 -0.4490 -0.4511 2.5486 H 1 noname 0.0237 75 H27 -3.3754 -2.4788 2.5133 H 1 noname 0.0581 76 H28 -6.9122 -3.8983 -1.0487 H 1 noname 0.0926 77 H29 4.5455 -6.3008 2.9296 H 1 noname 0.0243 78 H30 4.3285 -4.8692 1.9216 H 1 noname 0.0243 79 H31 4.5926 -6.4592 1.1621 H 1 noname 0.0243 80 H32 -1.5163 -6.5239 1.7427 H 1 noname 0.0243 81 H33 -0.8493 -4.8879 1.6541 H 1 noname 0.0243 82 H34 -0.2428 -6.0392 2.8739 H 1 noname 0.0243 83 H35 -5.1094 -0.3911 1.5642 H 1 noname 0.0671 84 H36 -6.8325 0.1745 -3.6746 H 1 noname 0.0434 85 H37 -5.0915 0.3819 -3.4021 H 1 noname 0.0434 86 H38 -7.5550 2.4581 -2.1518 H 1 noname 0.0376 87 H39 -7.4962 2.0257 -0.4607 H 1 noname 0.0376 88 H40 -7.2084 -1.1097 1.3916 H 1 noname 0.1316 89 H41 -8.9915 0.4066 -2.5751 H 1 noname 0.0650 90 H42 -8.5349 -3.2983 2.2576 H 1 noname 0.0477 91 H43 -8.3502 -2.2776 3.7207 H 1 noname 0.0477 92 H44 -8.2740 -0.7285 -0.4367 H 1 noname 0.0605 93 H45 -9.1921 -0.3710 2.3800 H 1 noname 0.0589 94 H46 -10.7913 1.5515 -1.8950 H 1 noname 0.2109 95 H47 -10.2576 -2.5486 0.7519 H 1 noname 0.0622 96 H48 -12.2785 -0.9594 -0.3095 H 1 noname 0.0279 97 H49 -11.9100 0.2946 0.9705 H 1 noname 0.0279 98 H50 -11.7467 0.6552 -0.7550 H 1 noname 0.0279 @BOND 1 1 3 2 2 1 4 2 3 15 1 1 4 1 19 1 5 2 20 1 6 2 23 1 7 5 20 2 8 6 21 2 9 7 33 1 10 7 36 1 11 8 39 2 12 9 40 2 13 42 10 1 14 10 94 1 15 11 16 1 16 11 18 1 17 11 21 1 18 12 22 1 19 12 27 1 20 12 28 1 21 13 26 1 22 13 36 2 23 14 39 1 24 14 43 1 25 14 88 1 26 15 16 1 27 15 17 1 28 15 49 1 29 16 20 1 30 16 50 1 31 17 18 1 32 17 51 1 33 17 52 1 34 18 53 1 35 18 54 1 36 19 22 1 37 19 55 1 38 19 56 1 39 21 26 1 40 22 57 1 41 22 58 1 42 23 24 1 43 23 25 1 44 23 59 1 45 24 29 1 46 24 30 1 47 24 60 1 48 25 31 1 49 25 32 1 50 25 61 1 51 26 33 2 52 27 34 1 53 27 64 1 54 27 65 1 55 28 35 1 56 28 62 1 57 28 63 1 58 29 69 1 59 29 70 1 60 29 71 1 61 30 66 1 62 30 67 1 63 30 68 1 64 31 72 1 65 31 73 1 66 31 74 1 67 32 37 2 68 32 75 1 69 33 76 1 70 34 80 1 71 34 81 1 72 34 82 1 73 35 77 1 74 35 78 1 75 35 79 1 76 36 38 1 77 37 39 1 78 37 83 1 79 38 40 1 80 38 84 1 81 38 85 1 82 40 41 1 83 41 42 1 84 41 86 1 85 41 87 1 86 42 44 1 87 42 89 1 88 43 45 1 89 43 90 1 90 43 91 1 91 44 46 2 92 44 92 1 93 45 47 2 94 45 93 1 95 46 47 1 96 46 48 1 97 47 95 1 98 48 96 1 99 48 97 1 100 48 98 1 @SUBSTRUCTURE 1 noname 1