@MOLECULE 178299 73 78 1 SMALL USER_CHARGES @ATOM 1 F1 0.6764 3.1508 -5.1517 F 1 noname -0.1591 2 C1 1.2970 2.3504 -5.9683 C.2 1 noname 0.0565 3 C2 2.5854 1.8139 -5.6258 C.2 1 noname 0.0213 4 C3 0.7063 1.9903 -7.2235 C.2 1 noname 0.0247 5 C4 3.2315 2.2419 -4.4072 C.2 1 noname 0.0761 6 C5 3.2417 0.8435 -6.4634 C.2 1 noname -0.0089 7 C6 1.4175 1.1275 -8.1163 C.2 1 noname 0.0050 8 N1 2.4260 2.3779 -3.3215 N.2 1 noname -0.2294 9 C7 4.6368 2.5111 -4.2162 C.2 1 noname 0.0482 10 C8 2.6657 0.4994 -7.7118 C.2 1 noname -0.0299 11 N2 0.9085 0.9427 -9.3933 N.3 1 noname -0.1215 12 C9 2.8177 2.7224 -2.0726 C.2 1 noname 0.1052 13 C10 5.6093 2.4612 -5.3380 C.2 1 noname 0.0393 14 C11 5.0930 2.8315 -2.9144 C.2 1 noname 0.1090 15 C12 1.7910 0.9789 -10.5206 C.2 1 noname 0.1259 16 N3 4.1668 2.9175 -1.9137 N.2 1 noname -0.2012 17 N4 1.8738 2.8512 -1.0823 N.3 1 noname -0.0526 18 O1 5.7364 1.4668 -6.0845 O.2 1 noname -0.2883 19 N5 6.4103 3.6868 -5.4926 N.3 1 noname -0.0608 20 O2 6.4178 2.9729 -2.5351 O.3 1 noname -0.2253 21 O3 2.9076 1.5169 -10.3583 O.2 1 noname -0.2531 22 N6 1.5009 0.4526 -11.8100 N.3 1 noname -0.0994 23 C13 0.5679 3.4498 -1.4290 C.3 1 noname 0.0325 24 C14 2.2021 2.4177 0.2715 C.3 1 noname 0.0325 25 C15 7.6023 3.7522 -4.6276 C.3 1 noname 0.0353 26 C16 6.0655 4.7142 -6.3945 C.3 1 noname 0.0034 27 C17 7.2344 3.9965 -3.1463 C.3 1 noname 0.0843 28 C18 2.4391 0.3755 -12.8170 C.2 1 noname 0.0367 29 C19 -0.2487 3.9131 -0.1675 C.3 1 noname 0.0713 30 C20 1.1952 2.9617 1.3570 C.3 1 noname 0.0713 31 C21 5.1589 5.7267 -5.6918 C.3 1 noname -0.0519 32 C22 8.5131 4.1852 -2.3277 C.3 1 noname -0.0342 33 C23 6.3820 5.2670 -3.1357 C.3 1 noname -0.0342 34 N7 1.9322 0.0275 -14.0542 N.2 1 noname -0.2306 35 C24 3.8533 0.6261 -12.6820 C.2 1 noname -0.0020 36 O4 0.6754 4.2354 0.9013 O.3 1 noname -0.3721 37 C25 -1.0635 2.7644 0.4548 C.3 1 noname -0.0229 38 C26 -0.0930 2.1203 1.4681 C.3 1 noname -0.0229 39 C27 2.6781 -0.0916 -15.2085 C.2 1 noname 0.0031 40 C28 4.6545 0.5097 -13.8594 C.2 1 noname -0.0347 41 C29 4.0694 0.1605 -15.0948 C.2 1 noname -0.0294 42 H1 -0.2779 2.3702 -7.4974 H 1 noname 0.0670 43 H2 4.1732 0.3701 -6.1530 H 1 noname 0.0631 44 H3 3.1701 -0.2304 -8.3452 H 1 noname 0.0639 45 H4 -0.0834 0.7851 -9.5001 H 1 noname 0.1385 46 H5 0.5737 0.1135 -12.0231 H 1 noname 0.1400 47 H6 0.8138 4.3452 -1.9999 H 1 noname 0.0462 48 H7 0.0058 2.6420 -1.8975 H 1 noname 0.0462 49 H8 2.0980 1.3331 0.2438 H 1 noname 0.0462 50 H9 3.1745 2.8669 0.4738 H 1 noname 0.0462 51 H10 8.0552 2.7625 -4.6858 H 1 noname 0.0465 52 H11 8.1574 4.6264 -4.9677 H 1 noname 0.0465 53 H12 7.0045 5.2110 -6.6386 H 1 noname 0.0433 54 H13 5.4866 4.2271 -7.1792 H 1 noname 0.0433 55 H14 -0.8624 4.7677 -0.4522 H 1 noname 0.0616 56 H15 1.7266 3.0357 2.3058 H 1 noname 0.0616 57 H16 5.2584 5.6155 -4.6121 H 1 noname 0.0243 58 H17 5.4491 6.7367 -5.9814 H 1 noname 0.0243 59 H18 4.1231 5.5493 -5.9814 H 1 noname 0.0243 60 H19 8.2728 4.1497 -1.2651 H 1 noname 0.0260 61 H20 9.2187 3.3897 -2.5674 H 1 noname 0.0260 62 H21 8.9589 5.1506 -2.5674 H 1 noname 0.0260 63 H22 6.1835 5.5628 -2.1056 H 1 noname 0.0260 64 H23 6.9166 6.0675 -3.6470 H 1 noname 0.0260 65 H24 5.4385 5.0758 -3.6470 H 1 noname 0.0260 66 H25 4.3005 0.8938 -11.7247 H 1 noname 0.0656 67 H26 -1.8891 3.2048 1.0138 H 1 noname 0.0294 68 H27 -1.2642 2.0340 -0.3290 H 1 noname 0.0294 69 H28 0.1351 1.1134 1.1183 H 1 noname 0.0294 70 H29 -0.5044 2.2703 2.4662 H 1 noname 0.0294 71 H30 2.1996 -0.3667 -16.1484 H 1 noname 0.0839 72 H31 5.7286 0.6901 -13.8145 H 1 noname 0.0624 73 H32 4.7039 0.0841 -15.9777 H 1 noname 0.0638 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 9 14 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 15 22 1 24 17 23 1 25 17 24 1 26 19 25 1 27 19 26 1 28 20 27 1 29 22 28 1 30 23 29 1 31 24 30 1 32 25 27 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 2 37 28 35 1 38 29 36 1 39 29 37 1 40 30 38 1 41 30 36 1 42 34 39 1 43 35 40 2 44 37 38 1 45 39 41 2 46 40 41 1 47 4 42 1 48 6 43 1 49 10 44 1 50 11 45 1 51 22 46 1 52 23 47 1 53 23 48 1 54 24 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 26 53 1 59 26 54 1 60 29 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 33 65 1 71 35 66 1 72 37 67 1 73 37 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 40 72 1 78 41 73 1 @SUBSTRUCTURE 1 noname 1