@MOLECULE 178265 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 4.0027 5.1627 4.2784 F 1 noname -0.1579 2 C1 4.2878 5.3564 3.0239 C.2 1 noname 0.0542 3 C2 5.4004 6.2004 2.6545 C.2 1 noname 0.0417 4 C3 3.5039 4.7371 2.0076 C.2 1 noname 0.0296 5 N1 6.1465 6.9492 3.5346 N.3 1 noname -0.1113 6 C4 5.8320 6.3266 1.3036 C.2 1 noname -0.0111 7 C5 3.8793 4.9481 0.6344 C.2 1 noname -0.0137 8 C6 5.5532 7.5004 4.7150 C.2 1 noname 0.1226 9 C7 5.0586 5.6891 0.2983 C.2 1 noname -0.0241 10 C8 3.0738 4.3976 -0.4382 C.2 1 noname 0.0741 11 O1 4.3054 7.5562 4.7651 O.2 1 noname -0.2540 12 N2 6.2808 7.9888 5.8344 N.3 1 noname -0.1178 13 N3 2.5303 3.1777 -0.1815 N.2 1 noname -0.2341 14 C9 2.7901 4.9688 -1.7412 C.2 1 noname 0.0434 15 C10 5.6813 8.2313 7.0415 C.2 1 noname 0.0128 16 C11 1.7516 2.4706 -1.0244 C.2 1 noname 0.1044 17 C12 3.2477 6.3230 -2.1641 C.2 1 noname 0.0385 18 C13 1.9818 4.2284 -2.6455 C.2 1 noname 0.1078 19 C14 6.4822 8.8939 8.0092 C.2 1 noname 0.0221 20 C15 4.3313 7.8697 7.4065 C.2 1 noname -0.0159 21 N4 1.5174 3.0159 -2.2486 N.2 1 noname -0.2053 22 N5 1.2010 1.2893 -0.6292 N.3 1 noname -0.0489 23 O2 4.4499 6.6450 -2.2809 O.2 1 noname -0.2883 24 N6 2.1197 7.2440 -2.4302 N.3 1 noname -0.0608 25 O3 1.6430 4.6204 -3.9324 O.3 1 noname -0.2253 26 N7 5.9253 9.1691 9.2340 N.2 1 noname -0.2473 27 C16 3.7625 8.1543 8.6714 C.2 1 noname -0.0194 28 C17 0.2039 1.1612 0.4035 C.3 1 noname 0.0412 29 C18 1.3504 0.0427 -1.3148 C.3 1 noname 0.0412 30 C19 1.5901 7.1336 -3.8252 C.3 1 noname 0.0353 31 C20 1.5982 8.1334 -1.4684 C.3 1 noname 0.0034 32 C21 0.8315 5.7983 -4.0834 C.3 1 noname 0.0843 33 C22 4.6316 8.8303 9.5746 C.2 1 noname -0.0041 34 C23 0.7852 0.2227 1.5278 C.3 1 noname 0.0628 35 C24 -0.9044 0.4597 -0.4205 C.3 1 noname -0.0332 36 C25 2.0360 -0.9666 -0.3146 C.3 1 noname 0.0628 37 C26 -0.1436 -0.2805 -1.5602 C.3 1 noname -0.0332 38 C27 0.4795 7.4411 -0.6872 C.3 1 noname -0.0519 39 C28 0.2218 5.8212 -5.4865 C.3 1 noname -0.0342 40 C29 -0.2506 5.7094 -3.0054 C.3 1 noname -0.0342 41 O4 1.2984 -1.0355 0.9595 O.3 1 noname -0.3780 42 H1 2.6443 4.1213 2.2722 H 1 noname 0.0660 43 H2 7.1220 7.0932 3.3159 H 1 noname 0.1386 44 H3 6.7269 6.8936 1.0470 H 1 noname 0.0640 45 H4 5.3734 5.7693 -0.7421 H 1 noname 0.0630 46 H5 7.2718 8.1724 5.7689 H 1 noname 0.1385 47 H6 7.5134 9.1882 7.8139 H 1 noname 0.0856 48 H7 3.7032 7.3500 6.6830 H 1 noname 0.0640 49 H8 2.7404 7.8761 8.9284 H 1 noname 0.0639 50 H9 -0.0898 2.1059 0.8610 H 1 noname 0.0496 51 H10 1.9532 0.0969 -2.2213 H 1 noname 0.0496 52 H11 0.8570 7.9349 -3.9182 H 1 noname 0.0465 53 H12 2.4712 7.1239 -4.4668 H 1 noname 0.0465 54 H13 2.4211 8.3301 -0.7812 H 1 noname 0.0433 55 H14 1.1581 8.9506 -2.0398 H 1 noname 0.0433 56 H15 4.2905 9.1012 10.5738 H 1 noname 0.0839 57 H16 1.6567 0.7198 1.9539 H 1 noname 0.0583 58 H17 -0.0433 -0.0721 2.1719 H 1 noname 0.0583 59 H18 -1.3650 -0.2940 0.2182 H 1 noname 0.0284 60 H19 -1.5184 1.2356 -0.8777 H 1 noname 0.0284 61 H20 1.9553 -1.9646 -0.7455 H 1 noname 0.0583 62 H21 3.0147 -0.5621 -0.0563 H 1 noname 0.0583 63 H22 -0.4303 0.1787 -2.5062 H 1 noname 0.0284 64 H23 -0.2789 -1.3518 -1.4112 H 1 noname 0.0284 65 H24 0.6600 7.5529 0.3819 H 1 noname 0.0243 66 H25 -0.4776 7.8955 -0.9435 H 1 noname 0.0243 67 H26 0.4590 6.3819 -0.9435 H 1 noname 0.0243 68 H27 0.0709 4.7991 -5.8338 H 1 noname 0.0260 69 H28 -0.7361 6.3404 -5.4579 H 1 noname 0.0260 70 H29 0.8964 6.3404 -6.1673 H 1 noname 0.0260 71 H30 0.2141 5.7476 -2.0201 H 1 noname 0.0260 72 H31 -0.9412 6.5457 -3.1140 H 1 noname 0.0260 73 H32 -0.7955 4.7717 -3.1140 H 1 noname 0.0260 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 29 37 1 40 30 32 1 41 31 38 1 42 32 39 1 43 32 40 1 44 34 41 1 45 35 37 1 46 36 41 1 47 4 42 1 48 5 43 1 49 6 44 1 50 9 45 1 51 12 46 1 52 19 47 1 53 20 48 1 54 27 49 1 55 28 50 1 56 29 51 1 57 30 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 33 56 1 62 34 57 1 63 34 58 1 64 35 59 1 65 35 60 1 66 36 61 1 67 36 62 1 68 37 63 1 69 37 64 1 70 38 65 1 71 38 66 1 72 38 67 1 73 39 68 1 74 39 69 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 @SUBSTRUCTURE 1 noname 1