@MOLECULE 172289 69 72 1 SMALL USER_CHARGES @ATOM 1 F1 5.6805 -1.1073 2.2982 F 1 noname -0.1570 2 C1 4.3938 -1.0492 2.4818 C.2 1 noname 0.0637 3 C2 3.8282 -0.4166 3.6356 C.2 1 noname 0.0393 4 C3 3.4807 -1.6116 1.5452 C.2 1 noname 0.0195 5 C4 4.6333 0.3321 4.6209 C.2 1 noname 0.0311 6 C5 2.4354 -0.4060 3.9278 C.2 1 noname -0.0003 7 C6 2.0325 -1.5553 1.7506 C.2 1 noname -0.0104 8 O1 4.3141 0.3393 5.8295 O.2 1 noname -0.2914 9 N1 5.8152 1.0675 4.1562 N.3 1 noname -0.0634 10 C7 1.5525 -0.9758 2.9751 C.2 1 noname -0.0350 11 C8 1.0624 -2.0397 0.7480 C.2 1 noname -0.0052 12 C9 6.7358 1.4904 5.2319 C.3 1 noname 0.0189 13 C10 5.8605 1.9130 2.9280 C.3 1 noname 0.0189 14 C11 -0.3041 -2.4777 1.0062 C.2 1 noname 0.0144 15 C12 1.5385 -2.0642 -0.6053 C.2 1 noname -0.0206 16 C13 8.1119 1.0230 4.6982 C.3 1 noname 0.0117 17 C14 7.2225 1.5237 2.2806 C.3 1 noname 0.0117 18 C15 -0.9632 -2.4881 2.1513 C.1 1 noname -0.0194 19 C16 -1.0901 -2.9774 -0.0588 C.2 1 noname 0.0216 20 C17 0.7176 -2.5634 -1.6427 C.2 1 noname -0.0092 21 N2 8.3591 1.4182 3.2632 N.3 1 noname -0.2984 22 C18 -1.6087 -2.5088 3.1710 C.1 1 noname -0.0302 23 N3 -0.5402 -2.9998 -1.3101 N.2 1 noname -0.2584 24 C19 -2.4501 -3.4557 0.1720 C.3 1 noname 0.0440 25 C20 9.4132 0.5759 2.7004 C.3 1 noname 0.0219 26 C21 -2.3040 -2.5266 4.3099 C.2 1 noname -0.0362 27 C22 -2.5491 -4.9274 -0.2345 C.3 1 noname -0.0597 28 C23 10.6991 0.7598 3.5089 C.3 1 noname 0.0590 29 C24 -1.7630 -1.9140 5.4834 C.2 1 noname 0.0136 30 C25 -3.5913 -3.1533 4.3962 C.2 1 noname -0.0279 31 O2 11.7230 -0.0583 2.9623 O.3 1 noname -0.3832 32 N4 -2.5234 -1.9646 6.6387 N.2 1 noname -0.2744 33 C26 -0.4579 -1.2599 5.4634 C.3 1 noname 0.0383 34 C27 -4.3584 -3.1938 5.5984 C.2 1 noname -0.0443 35 C28 12.9164 0.1125 3.7125 C.3 1 noname 0.0356 36 C29 -3.7614 -2.5653 6.7275 C.2 1 noname 0.0140 37 N5 -4.4142 -2.5572 7.8977 N.3 1 noname -0.1210 38 H1 3.8958 -2.0917 0.6591 H 1 noname 0.0660 39 H2 2.0560 0.0257 4.8540 H 1 noname 0.0631 40 H3 0.4836 -0.9681 3.1882 H 1 noname 0.0629 41 H4 6.7220 2.5797 5.2670 H 1 noname 0.0449 42 H5 6.4877 0.9132 6.1226 H 1 noname 0.0449 43 H6 5.0542 1.5823 2.2733 H 1 noname 0.0449 44 H7 5.9099 2.9536 3.2489 H 1 noname 0.0449 45 H8 2.5363 -1.6990 -0.8483 H 1 noname 0.0645 46 H9 8.8652 1.5539 5.2802 H 1 noname 0.0444 47 H10 8.0898 -0.0668 4.7002 H 1 noname 0.0444 48 H11 7.0975 0.5176 1.8802 H 1 noname 0.0444 49 H12 7.4946 2.3445 1.6170 H 1 noname 0.0444 50 H13 1.0485 -2.6109 -2.6802 H 1 noname 0.0839 51 H14 -2.6086 -3.4003 1.2490 H 1 noname 0.0329 52 H15 -3.0875 -2.8842 -0.5027 H 1 noname 0.0329 53 H16 9.0817 -0.4531 2.8397 H 1 noname 0.0454 54 H17 9.5986 0.9576 1.6965 H 1 noname 0.0454 55 H18 -2.5910 -5.5493 0.6596 H 1 noname 0.0234 56 H19 -3.4514 -5.0809 -0.8265 H 1 noname 0.0234 57 H20 -1.6755 -5.2003 -0.8265 H 1 noname 0.0234 58 H21 11.0413 1.7854 3.3702 H 1 noname 0.0579 59 H22 10.5244 0.3747 4.5135 H 1 noname 0.0579 60 H23 -4.0071 -3.6218 3.5042 H 1 noname 0.0637 61 H24 -0.1205 -1.0908 6.4860 H 1 noname 0.0296 62 H25 0.2594 -1.8959 4.9447 H 1 noname 0.0296 63 H26 -0.5381 -0.3046 4.9447 H 1 noname 0.0296 64 H27 -5.3359 -3.6732 5.6507 H 1 noname 0.0656 65 H28 12.6843 0.0792 4.7770 H 1 noname 0.0529 66 H29 13.6166 -0.6864 3.4683 H 1 noname 0.0529 67 H30 13.3645 1.0756 3.4683 H 1 noname 0.0529 68 H31 -3.8964 -2.5541 8.7648 H 1 noname 0.1257 69 H32 -5.4241 -2.5541 7.9125 H 1 noname 0.1257 @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 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 1 34 29 32 1 35 29 33 1 36 30 34 2 37 31 35 1 38 32 36 2 39 34 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 15 45 1 49 16 46 1 50 16 47 1 51 17 48 1 52 17 49 1 53 20 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 27 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 30 60 1 64 33 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 35 65 1 69 35 66 1 70 35 67 1 71 37 68 1 72 37 69 1 @SUBSTRUCTURE 1 noname 1