@MOLECULE DB01251 70 73 1 SMALL USER_CHARGES @ATOM 1 S1 10.3972 2.0901 -1.0159 S 1 noname -0.0800 2 O1 9.8413 2.8294 -2.3499 O.2 1 noname -0.1921 3 O2 10.8051 3.1844 0.0770 O.2 1 noname -0.1921 4 N1 9.2572 0.9561 -0.3169 N.3 1 noname 0.1278 5 C1 11.7684 1.0903 -1.4163 C.2 1 noname 0.0204 6 C2 7.9702 1.4368 -0.6773 C.2 1 noname 0.0236 7 C3 11.9026 -0.2335 -0.8684 C.2 1 noname 0.0157 8 C4 12.6707 1.7132 -2.3169 C.2 1 noname 0.0157 9 O3 7.7114 2.3929 -1.4397 O.2 1 noname -0.2802 10 N2 7.0170 0.5935 0.0188 N.3 1 noname -0.0599 11 C5 13.0430 -0.9810 -1.2655 C.2 1 noname -0.0306 12 C6 13.7867 0.9606 -2.6938 C.2 1 noname -0.0306 13 C7 5.6681 1.2101 -0.0736 C.3 1 noname 0.0153 14 C8 13.9696 -0.3719 -2.1697 C.2 1 noname -0.0214 15 C9 4.6136 0.1037 0.2646 C.3 1 noname -0.0373 16 C10 5.5617 2.5274 0.7926 C.3 1 noname -0.0373 17 C11 15.1377 -1.2097 -2.5231 C.3 1 noname -0.0140 18 C12 3.4562 0.4907 1.2207 C.3 1 noname -0.0518 19 C13 5.1415 2.2789 2.2598 C.3 1 noname -0.0518 20 C14 16.1596 -0.5657 -3.4961 C.3 1 noname 0.0180 21 C15 3.8103 1.4762 2.3810 C.3 1 noname -0.0532 22 N3 17.2999 -1.3678 -3.8460 N.3 1 noname 0.0839 23 C16 18.4892 -1.2631 -2.9842 C.2 1 noname 0.0557 24 C17 17.2164 -2.2637 -5.0160 C.2 1 noname 0.0909 25 O4 18.9418 -0.2024 -2.5018 O.2 1 noname -0.2876 26 C18 19.0608 -2.6027 -2.7802 C.2 1 noname 0.0072 27 O5 16.9246 -1.9064 -6.1777 O.2 1 noname -0.2840 28 C19 17.5445 -3.7099 -4.5853 C.3 1 noname 0.0646 29 C20 18.6098 -3.7512 -3.5451 C.2 1 noname -0.0154 30 C21 20.0879 -2.7113 -1.8018 C.2 1 noname 0.0154 31 C22 16.2795 -4.3811 -4.0468 C.3 1 noname -0.0474 32 C23 17.8647 -4.6117 -5.7791 C.3 1 noname -0.0474 33 C24 19.1894 -5.0261 -3.3206 C.2 1 noname -0.0277 34 C25 20.6587 -3.9954 -1.5985 C.2 1 noname 0.0159 35 C26 20.2195 -5.1313 -2.3415 C.2 1 noname -0.0104 36 O6 21.6386 -4.1446 -0.6819 O.3 1 noname -0.2761 37 C27 22.9002 -3.9375 -1.2998 C.3 1 noname 0.0423 38 H1 9.3339 0.1141 0.2356 H 1 noname 0.1550 39 H2 11.1694 -0.6534 -0.1798 H 1 noname 0.0639 40 H3 12.5141 2.7213 -2.7008 H 1 noname 0.0639 41 H4 7.2513 -0.2709 0.4857 H 1 noname 0.1327 42 H5 13.2023 -1.9910 -0.8879 H 1 noname 0.0626 43 H6 14.5026 1.4055 -3.3849 H 1 noname 0.0626 44 H7 5.5189 1.5326 -1.1040 H 1 noname 0.0469 45 H8 4.1276 -0.1287 -0.6830 H 1 noname 0.0282 46 H9 5.1688 -0.6691 0.7962 H 1 noname 0.0282 47 H10 6.5692 2.9397 0.8456 H 1 noname 0.0282 48 H11 4.7545 3.1152 0.3556 H 1 noname 0.0282 49 H12 15.6632 -1.3564 -1.5794 H 1 noname 0.0329 50 H13 14.7112 -2.0645 -3.0479 H 1 noname 0.0329 51 H14 2.7387 1.0235 0.5966 H 1 noname 0.0267 52 H15 3.1681 -0.4403 1.7089 H 1 noname 0.0267 53 H16 5.9183 1.6465 2.6897 H 1 noname 0.0267 54 H17 4.9431 3.2630 2.6842 H 1 noname 0.0267 55 H18 15.6434 -0.4219 -4.4453 H 1 noname 0.0444 56 H19 16.5938 0.2887 -2.9769 H 1 noname 0.0444 57 H20 3.0235 2.2303 2.3632 H 1 noname 0.0266 58 H21 3.9404 0.8449 3.2600 H 1 noname 0.0266 59 H22 20.4240 -1.8457 -1.2309 H 1 noname 0.0658 60 H23 16.2986 -4.3710 -2.9570 H 1 noname 0.0244 61 H24 15.4021 -3.8391 -4.3998 H 1 noname 0.0244 62 H25 16.2364 -5.4114 -4.3998 H 1 noname 0.0244 63 H26 17.7838 -5.6560 -5.4776 H 1 noname 0.0244 64 H27 17.1595 -4.4108 -6.5857 H 1 noname 0.0244 65 H28 18.8787 -4.4108 -6.1246 H 1 noname 0.0244 66 H29 18.8537 -5.8975 -3.8828 H 1 noname 0.0627 67 H30 20.6813 -6.1013 -2.1571 H 1 noname 0.0650 68 H31 23.6643 -3.8121 -0.5327 H 1 noname 0.0535 69 H32 23.1465 -4.7990 -1.9206 H 1 noname 0.0535 70 H33 22.8582 -3.0425 -1.9206 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 10 13 1 13 11 14 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 19 21 1 23 20 22 1 24 22 23 1 25 22 24 1 26 23 25 2 27 23 26 1 28 24 27 2 29 24 28 1 30 26 29 2 31 26 30 1 32 28 31 1 33 28 32 1 34 28 29 1 35 29 33 1 36 30 34 2 37 33 35 2 38 34 36 1 39 34 35 1 40 36 37 1 41 4 38 1 42 7 39 1 43 8 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 13 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 17 49 1 53 17 50 1 54 18 51 1 55 18 52 1 56 19 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 21 57 1 61 21 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 32 65 1 69 33 66 1 70 35 67 1 71 37 68 1 72 37 69 1 73 37 70 1 @SUBSTRUCTURE 1 noname 1