@MOLECULE DB01016 61 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.6706 6.0763 3.8604 Cl 1 noname -0.0860 2 C1 -0.9842 5.9090 2.3285 C.2 1 noname -0.0114 3 C2 0.4019 5.6467 2.1783 C.2 1 noname 0.0222 4 C3 -1.7831 6.0280 1.1537 C.2 1 noname -0.0036 5 C4 0.9645 5.5361 0.8510 C.2 1 noname 0.0252 6 C5 -1.2446 5.9014 -0.1712 C.2 1 noname -0.0069 7 C6 0.1507 5.6581 -0.3270 C.2 1 noname 0.0413 8 C7 2.3937 5.3011 0.6683 C.2 1 noname 0.0232 9 O1 0.6970 5.5443 -1.5563 O.3 1 noname -0.2691 10 O2 2.8968 4.5871 -0.2259 O.2 1 noname -0.2934 11 N1 3.1473 6.0266 1.6887 N.3 1 noname -0.0754 12 C8 1.1163 6.8236 -2.0081 C.3 1 noname 0.0423 13 C9 4.4860 5.6336 1.4286 C.3 1 noname 0.0070 14 C10 5.4323 6.2237 2.4942 C.3 1 noname -0.0148 15 C11 6.8799 5.9823 2.3166 C.2 1 noname -0.0214 16 C12 7.7167 6.5409 3.3305 C.2 1 noname -0.0306 17 C13 7.4037 5.2408 1.1941 C.2 1 noname -0.0306 18 C14 9.1318 6.3664 3.2237 C.2 1 noname 0.0157 19 C15 8.7835 5.0624 1.0763 C.2 1 noname 0.0157 20 C16 9.6157 5.6349 2.0865 C.2 1 noname 0.0204 21 S1 11.3351 5.3962 1.8197 S 1 noname -0.0800 22 O3 11.6378 4.6239 0.4289 O.2 1 noname -0.1921 23 O4 12.0790 6.8083 1.8019 O.2 1 noname -0.1921 24 N2 12.0145 4.5073 3.1741 N.3 1 noname 0.1278 25 C17 11.6066 3.1410 2.9757 C.2 1 noname 0.0236 26 O5 11.0228 2.6852 1.9688 O.2 1 noname -0.2802 27 N3 11.9974 2.3819 4.1620 N.3 1 noname -0.0599 28 C18 11.4250 1.0062 4.1271 C.3 1 noname 0.0153 29 C19 12.2316 0.1114 5.1303 C.3 1 noname -0.0373 30 C20 9.8653 1.0247 4.3462 C.3 1 noname -0.0373 31 C21 11.4133 -0.8147 6.0765 C.3 1 noname -0.0518 32 C22 9.4347 0.9273 5.8306 C.3 1 noname -0.0518 33 C23 10.0392 -0.2862 6.5959 C.3 1 noname -0.0532 34 H1 1.0233 5.5321 3.0664 H 1 noname 0.0647 35 H2 -2.8488 6.2235 1.2732 H 1 noname 0.0639 36 H3 -1.8868 5.9890 -1.0476 H 1 noname 0.0650 37 H4 2.8185 6.6548 2.4079 H 1 noname 0.1313 38 H5 1.3255 7.4616 -1.1494 H 1 noname 0.0535 39 H6 2.0184 6.7183 -2.6108 H 1 noname 0.0535 40 H7 0.3270 7.2728 -2.6108 H 1 noname 0.0535 41 H8 4.4901 4.5490 1.5368 H 1 noname 0.0436 42 H9 4.7340 6.0865 0.4687 H 1 noname 0.0436 43 H10 5.3300 7.3064 2.4203 H 1 noname 0.0329 44 H11 5.1883 5.7156 3.4271 H 1 noname 0.0329 45 H12 7.2846 7.0886 4.1680 H 1 noname 0.0626 46 H13 6.7535 4.8129 0.4310 H 1 noname 0.0626 47 H14 9.8102 6.7722 3.9742 H 1 noname 0.0639 48 H15 9.1919 4.5025 0.2350 H 1 noname 0.0639 49 H16 12.5762 4.7540 3.9764 H 1 noname 0.1550 50 H17 12.5787 2.7542 4.8992 H 1 noname 0.1327 51 H18 11.5696 0.6073 3.1231 H 1 noname 0.0469 52 H19 12.8119 -0.5676 4.5056 H 1 noname 0.0282 53 H20 12.7403 0.8113 5.7931 H 1 noname 0.0282 54 H21 9.5239 2.0032 4.0082 H 1 noname 0.0282 55 H22 9.4826 0.1206 3.8727 H 1 noname 0.0282 56 H23 11.1707 -1.6894 5.4730 H 1 noname 0.0267 57 H24 12.0310 -0.9220 6.9681 H 1 noname 0.0267 58 H25 9.8417 1.8158 6.3133 H 1 noname 0.0267 59 H26 8.3575 0.7614 5.8136 H 1 noname 0.0267 60 H27 9.3364 -1.1042 6.4373 H 1 noname 0.0266 61 H28 10.2325 0.0784 7.6047 H 1 noname 0.0266 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 2 25 21 24 1 26 24 25 1 27 25 26 2 28 25 27 1 29 27 28 1 30 28 29 1 31 28 30 1 32 29 31 1 33 30 32 1 34 31 33 1 35 32 33 1 36 3 34 1 37 4 35 1 38 6 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 16 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 24 49 1 52 27 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 30 54 1 57 30 55 1 58 31 56 1 59 31 57 1 60 32 58 1 61 32 59 1 62 33 60 1 63 33 61 1 @SUBSTRUCTURE 1 noname 1