@MOLECULE 172214 62 65 1 SMALL USER_CHARGES @ATOM 1 F1 5.7130 -1.1270 2.5212 F 1 noname -0.1570 2 C1 4.4165 -1.0533 2.5994 C.2 1 noname 0.0637 3 C2 3.7669 -0.3974 3.6945 C.2 1 noname 0.0393 4 C3 3.5755 -1.6207 1.6004 C.2 1 noname 0.0195 5 C4 4.4984 0.3581 4.7307 C.2 1 noname 0.0311 6 C5 2.3553 -0.3685 3.8732 C.2 1 noname -0.0003 7 C6 2.1162 -1.5468 1.6874 C.2 1 noname -0.0104 8 O1 4.0830 0.3871 5.9093 O.2 1 noname -0.2914 9 N1 5.7220 1.0746 4.3523 N.3 1 noname -0.0634 10 C7 1.5457 -0.9438 2.8607 C.2 1 noname -0.0350 11 C8 1.2246 -2.0368 0.6169 C.2 1 noname -0.0052 12 C9 6.5577 1.5046 5.4925 C.3 1 noname 0.0189 13 C10 5.8755 1.9007 3.1197 C.3 1 noname 0.0189 14 C11 -0.1630 -2.4571 0.7703 C.2 1 noname 0.0144 15 C12 1.8079 -2.0868 -0.6930 C.2 1 noname -0.0206 16 C13 7.9669 1.0153 5.0785 C.3 1 noname 0.0113 17 C14 7.2808 1.4879 2.5900 C.3 1 noname 0.0113 18 C15 -0.9123 -2.4434 1.8585 C.1 1 noname -0.0194 19 C16 -0.8663 -2.9652 -0.3474 C.2 1 noname 0.0216 20 C17 1.0677 -2.5936 -1.7860 C.2 1 noname -0.0093 21 N2 8.3333 1.3860 3.6625 N.3 1 noname -0.3037 22 C18 -1.6380 -2.4420 2.8230 C.1 1 noname -0.0286 23 N3 -0.2176 -3.0122 -1.5497 N.2 1 noname -0.2584 24 C19 -2.2457 -3.4262 -0.2201 C.3 1 noname 0.0440 25 C20 9.4199 0.5247 3.1989 C.3 1 noname -0.0132 26 C21 -2.4230 -2.4354 3.9022 C.2 1 noname -0.0250 27 C22 -2.3281 -4.9029 -0.6120 C.3 1 noname -0.0597 28 C23 -1.9714 -1.8103 5.1065 C.2 1 noname 0.0132 29 C24 -3.7200 -3.0478 3.8934 C.2 1 noname -0.0240 30 N4 -2.8229 -1.8357 6.1974 N.2 1 noname -0.2618 31 C25 -4.5818 -3.0622 5.0302 C.2 1 noname -0.0301 32 C26 -4.0707 -2.4225 6.1946 C.2 1 noname 0.0184 33 N5 -4.8155 -2.3900 7.3081 N.3 1 noname -0.1129 34 C27 -5.0618 -1.0496 7.6698 C.3 1 noname -0.0101 35 H1 4.0553 -2.1185 0.7577 H 1 noname 0.0660 36 H2 1.9074 0.0811 4.7594 H 1 noname 0.0631 37 H3 0.4632 -0.9222 2.9868 H 1 noname 0.0629 38 H4 6.5533 2.5944 5.5107 H 1 noname 0.0449 39 H5 6.2322 0.9436 6.3686 H 1 noname 0.0449 40 H6 5.1209 1.5680 2.4069 H 1 noname 0.0449 41 H7 5.9106 2.9454 3.4284 H 1 noname 0.0449 42 H8 2.8261 -1.7354 -0.8600 H 1 noname 0.0645 43 H9 8.6769 1.5475 5.7116 H 1 noname 0.0443 44 H10 7.9326 -0.0740 5.0945 H 1 noname 0.0443 45 H11 7.1773 0.4771 2.1954 H 1 noname 0.0443 46 H12 7.6147 2.2956 1.9387 H 1 noname 0.0443 47 H13 1.4805 -2.6603 -2.7926 H 1 noname 0.0839 48 H14 -2.4898 -3.3528 0.8397 H 1 noname 0.0329 49 H15 -2.8202 -2.8588 -0.9523 H 1 noname 0.0329 50 H16 9.9453 0.1082 4.0583 H 1 noname 0.0394 51 H17 9.0093 -0.2855 2.5964 H 1 noname 0.0394 52 H18 10.1151 1.1093 2.5964 H 1 noname 0.0394 53 H19 -2.3624 -5.5164 0.2883 H 1 noname 0.0234 54 H20 -3.2290 -5.0726 -1.2018 H 1 noname 0.0234 55 H21 -1.4518 -5.1717 -1.2018 H 1 noname 0.0234 56 H22 -0.9990 -1.3251 5.1912 H 1 noname 0.0853 57 H23 -4.0678 -3.5258 2.9776 H 1 noname 0.0637 58 H24 -5.5656 -3.5310 5.0104 H 1 noname 0.0656 59 H25 -5.1324 -3.2214 7.7859 H 1 noname 0.1292 60 H26 -5.0776 -0.9635 8.7562 H 1 noname 0.0396 61 H27 -4.2737 -0.4137 7.2663 H 1 noname 0.0396 62 H28 -6.0244 -0.7354 7.2663 H 1 noname 0.0396 @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 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 31 58 1 62 33 59 1 63 34 60 1 64 34 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1