@MOLECULE 178457 76 80 1 SMALL USER_CHARGES @ATOM 1 F1 4.1476 -0.0897 -0.0932 F 1 noname -0.1591 2 C1 3.8266 -0.9591 -1.0063 C.2 1 noname 0.0565 3 C2 2.4731 -1.0741 -1.4754 C.2 1 noname 0.0213 4 C3 4.7918 -1.8129 -1.5629 C.2 1 noname 0.0247 5 C4 1.4955 -0.2182 -0.8668 C.2 1 noname 0.0762 6 C5 2.0945 -1.9842 -2.5234 C.2 1 noname -0.0089 7 C6 4.3707 -2.7861 -2.5579 C.2 1 noname 0.0050 8 N1 1.9437 0.9946 -0.5074 N.2 1 noname -0.2292 9 C7 0.1180 -0.4813 -0.6101 C.2 1 noname 0.0484 10 C8 3.0446 -2.8698 -3.0618 C.2 1 noname -0.0299 11 N2 5.1385 -3.7394 -3.1336 N.3 1 noname -0.1214 12 C9 1.2068 1.9750 0.0531 C.2 1 noname 0.1053 13 C10 -0.5453 -1.7527 -0.9503 C.2 1 noname 0.0394 14 C11 -0.6477 0.5076 0.0852 C.2 1 noname 0.1090 15 C12 6.2057 -4.2352 -2.3898 C.2 1 noname 0.1260 16 N3 -0.0861 1.7130 0.3595 N.2 1 noname -0.2009 17 N4 1.8912 3.1015 0.4219 N.3 1 noname -0.0511 18 O1 -0.8381 -2.1276 -2.1063 O.2 1 noname -0.2883 19 N5 -0.8100 -2.5139 0.2842 N.3 1 noname -0.0608 20 O2 -1.9502 0.3290 0.5039 O.3 1 noname -0.2253 21 O3 6.3044 -3.8314 -1.2109 O.2 1 noname -0.2531 22 N6 7.1800 -5.1404 -2.8285 N.3 1 noname -0.0976 23 C13 1.8991 3.5821 1.8161 C.3 1 noname 0.0380 24 C14 2.7302 3.6944 -0.6154 C.3 1 noname 0.0299 25 C15 -2.0654 -2.1076 0.9555 C.3 1 noname 0.0353 26 C16 0.0435 -3.5235 0.7744 C.3 1 noname 0.0034 27 C17 -2.0698 -0.6697 1.5388 C.3 1 noname 0.0843 28 C18 8.1672 -5.4941 -1.9504 C.2 1 noname 0.0466 29 C19 3.2553 4.2747 2.1761 C.3 1 noname 0.0625 30 C20 1.6734 2.5406 2.9481 C.3 1 noname -0.0468 31 C21 4.1914 3.5997 -0.0997 C.3 1 noname 0.0600 32 C22 1.0791 -2.9036 1.7149 C.3 1 noname -0.0519 33 C23 -3.3645 -0.4408 2.3214 C.3 1 noname -0.0342 34 C24 -0.8296 -0.5440 2.4260 C.3 1 noname -0.0342 35 N7 9.0672 -6.4177 -2.4488 N.2 1 noname -0.2441 36 C25 8.3550 -5.0090 -0.5846 C.2 1 noname 0.0271 37 O4 4.3770 3.8727 1.3246 O.3 1 noname -0.3783 38 C26 10.1323 -6.9264 -1.7697 C.2 1 noname 0.0125 39 C27 9.4480 -5.5097 0.1602 C.2 1 noname 0.0264 40 C28 10.3142 -6.4524 -0.4356 C.2 1 noname 0.0006 41 O5 9.6607 -5.0913 1.4260 O.3 1 noname -0.2738 42 C29 8.9667 -5.9404 2.3281 C.3 1 noname 0.0423 43 H1 5.8277 -1.7237 -1.2355 H 1 noname 0.0670 44 H2 1.0769 -2.0030 -2.9137 H 1 noname 0.0631 45 H3 2.7663 -3.5875 -3.8335 H 1 noname 0.0639 46 H4 4.9267 -4.0630 -4.0666 H 1 noname 0.1385 47 H5 7.1708 -5.5306 -3.7601 H 1 noname 0.1400 48 H6 1.0247 4.2284 1.7398 H 1 noname 0.0493 49 H7 2.6328 3.0562 -1.4936 H 1 noname 0.0459 50 H8 2.4527 4.7469 -0.6730 H 1 noname 0.0459 51 H9 -2.8162 -2.1224 0.1655 H 1 noname 0.0465 52 H10 -2.1542 -2.7853 1.8046 H 1 noname 0.0465 53 H11 -0.5965 -4.1827 1.3609 H 1 noname 0.0433 54 H12 0.5669 -3.9088 -0.1006 H 1 noname 0.0433 55 H13 3.1319 5.3398 1.9798 H 1 noname 0.0582 56 H14 3.5335 3.9330 3.1731 H 1 noname 0.0582 57 H15 1.7553 1.5342 2.5376 H 1 noname 0.0247 58 H16 2.4262 2.6787 3.7243 H 1 noname 0.0247 59 H17 0.6806 2.6787 3.3763 H 1 noname 0.0247 60 H18 4.4965 2.5597 -0.2154 H 1 noname 0.0580 61 H19 4.7507 4.3906 -0.5994 H 1 noname 0.0580 62 H20 0.7830 -3.0808 2.7488 H 1 noname 0.0243 63 H21 2.0531 -3.3579 1.5329 H 1 noname 0.0243 64 H22 1.1389 -1.8306 1.5329 H 1 noname 0.0243 65 H23 -3.1544 -0.4779 3.3903 H 1 noname 0.0260 66 H24 -3.7757 0.5357 2.0656 H 1 noname 0.0260 67 H25 -4.0857 -1.2170 2.0656 H 1 noname 0.0260 68 H26 -1.1280 -0.5742 3.4740 H 1 noname 0.0260 69 H27 -0.1489 -1.3695 2.2181 H 1 noname 0.0260 70 H28 -0.3285 0.4013 2.2181 H 1 noname 0.0260 71 H29 7.6863 -4.2807 -0.1259 H 1 noname 0.0683 72 H30 10.7850 -7.6528 -2.2539 H 1 noname 0.0840 73 H31 11.1512 -6.8266 0.1539 H 1 noname 0.0666 74 H32 9.2023 -5.6522 3.3526 H 1 noname 0.0535 75 H33 7.8935 -5.8473 2.1621 H 1 noname 0.0535 76 H34 9.2717 -6.9736 2.1621 H 1 noname 0.0535 @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 23 17 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 23 30 1 32 24 31 1 33 25 27 1 34 26 32 1 35 27 33 1 36 27 34 1 37 28 35 2 38 28 36 1 39 29 37 1 40 31 37 1 41 35 38 1 42 36 39 2 43 38 40 2 44 39 41 1 45 39 40 1 46 41 42 1 47 4 43 1 48 6 44 1 49 10 45 1 50 11 46 1 51 22 47 1 52 23 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 34 70 1 75 36 71 1 76 38 72 1 77 40 73 1 78 42 74 1 79 42 75 1 80 42 76 1 @SUBSTRUCTURE 1 noname 1