@MOLECULE 178396 76 80 1 SMALL USER_CHARGES @ATOM 1 F1 6.0215 -1.8197 -1.0799 F 1 noname -0.1579 2 C1 4.7859 -1.8625 -1.4849 C.2 1 noname 0.0542 3 C2 4.3733 -2.8078 -2.5099 C.2 1 noname 0.0417 4 C3 3.8235 -0.9970 -0.9414 C.2 1 noname 0.0296 5 N1 5.1367 -3.7679 -3.0802 N.3 1 noname -0.1107 6 C4 3.0615 -2.8522 -3.0544 C.2 1 noname -0.0111 7 C5 2.4826 -1.0727 -1.4525 C.2 1 noname -0.0137 8 C6 6.1697 -4.3012 -2.3145 C.2 1 noname 0.1275 9 C7 2.1155 -1.9550 -2.5281 C.2 1 noname -0.0241 10 C8 1.5064 -0.2058 -0.8574 C.2 1 noname 0.0740 11 O1 6.2418 -3.9210 -1.1258 O.2 1 noname -0.2529 12 N2 7.1364 -5.2204 -2.7409 N.3 1 noname -0.0975 13 N3 1.9705 0.9898 -0.4623 N.2 1 noname -0.2345 14 C9 0.1163 -0.4420 -0.6467 C.2 1 noname 0.0432 15 C10 8.0886 -5.6122 -1.8405 C.2 1 noname 0.0466 16 C11 1.2391 1.9766 0.0943 C.2 1 noname 0.1043 17 C12 -0.5646 -1.6916 -1.0300 C.2 1 noname 0.0385 18 C13 -0.6478 0.5515 0.0439 C.2 1 noname 0.1077 19 N4 8.9824 -6.5470 -2.3292 N.2 1 noname -0.2441 20 C14 8.2459 -5.1561 -0.4610 C.2 1 noname 0.0271 21 N5 -0.0680 1.7386 0.3572 N.2 1 noname -0.2057 22 N6 1.9369 3.0804 0.5042 N.3 1 noname -0.0512 23 O2 -0.8307 -2.0389 -2.2010 O.2 1 noname -0.2883 24 N7 -0.8832 -2.4686 0.1816 N.3 1 noname -0.0608 25 O3 -1.9660 0.3951 0.4204 O.3 1 noname -0.2253 26 C15 10.0149 -7.0920 -1.6283 C.2 1 noname 0.0125 27 C16 9.3045 -5.6949 0.3065 C.2 1 noname 0.0264 28 C17 1.9136 3.5355 1.9067 C.3 1 noname 0.0380 29 C18 2.8198 3.6724 -0.4965 C.3 1 noname 0.0299 30 C19 -2.1489 -2.0459 0.8229 C.3 1 noname 0.0353 31 C20 -0.0676 -3.5060 0.6781 C.3 1 noname 0.0034 32 C21 -2.1389 -0.6190 1.4325 C.3 1 noname 0.0843 33 C22 10.1671 -6.6463 -0.2808 C.2 1 noname 0.0006 34 O4 9.4883 -5.3043 1.5856 O.3 1 noname -0.2738 35 C23 3.2734 4.1904 2.3197 C.3 1 noname 0.0625 36 C24 1.6308 2.4793 3.0119 C.3 1 noname -0.0468 37 C25 4.2624 3.5352 0.0605 C.3 1 noname 0.0600 38 C26 0.9528 -2.9270 1.6602 C.3 1 noname -0.0519 39 C27 -3.4511 -0.3747 2.1803 C.3 1 noname -0.0342 40 C28 -0.9235 -0.5376 2.3583 C.3 1 noname -0.0342 41 C29 10.3567 -4.1813 1.6175 C.3 1 noname 0.0423 42 O5 4.4110 3.7782 1.4945 O.3 1 noname -0.3783 43 H1 4.1055 -0.2960 -0.1558 H 1 noname 0.0660 44 H2 4.9460 -4.0697 -4.0250 H 1 noname 0.1386 45 H3 2.7906 -3.5494 -3.8473 H 1 noname 0.0640 46 H4 1.1100 -1.9435 -2.9487 H 1 noname 0.0630 47 H5 7.1466 -5.5935 -3.6794 H 1 noname 0.1400 48 H6 7.5801 -4.4211 -0.0088 H 1 noname 0.0683 49 H7 10.6656 -7.8243 -2.1064 H 1 noname 0.0840 50 H8 1.0565 4.2028 1.8165 H 1 noname 0.0493 51 H9 2.7347 3.0525 -1.3890 H 1 noname 0.0459 52 H10 2.5676 4.7319 -0.5427 H 1 noname 0.0459 53 H11 -2.8758 -2.0293 0.0108 H 1 noname 0.0465 54 H12 -2.2784 -2.7365 1.6561 H 1 noname 0.0465 55 H13 -0.7395 -4.1609 1.2329 H 1 noname 0.0433 56 H14 0.4732 -3.8875 -0.1881 H 1 noname 0.0433 57 H15 10.9774 -7.0501 0.3263 H 1 noname 0.0666 58 H16 3.1797 5.2613 2.1397 H 1 noname 0.0582 59 H17 3.5138 3.8245 3.3179 H 1 noname 0.0582 60 H18 1.7378 1.4783 2.5938 H 1 noname 0.0247 61 H19 2.3404 2.6094 3.8290 H 1 noname 0.0247 62 H20 0.6160 2.6094 3.3878 H 1 noname 0.0247 63 H21 4.5476 2.4908 -0.0655 H 1 noname 0.0580 64 H22 4.8539 4.3220 -0.4076 H 1 noname 0.0580 65 H23 0.6213 -3.1151 2.6814 H 1 noname 0.0243 66 H24 1.9212 -3.4007 1.4995 H 1 noname 0.0243 67 H25 1.0427 -1.8527 1.4995 H 1 noname 0.0243 68 H26 -3.2689 -0.4086 3.2544 H 1 noname 0.0260 69 H27 -3.8467 0.6043 1.9096 H 1 noname 0.0260 70 H28 -4.1725 -1.1456 1.9096 H 1 noname 0.0260 71 H29 -1.2553 -0.5598 3.3963 H 1 noname 0.0260 72 H30 -0.2652 -1.3855 2.1691 H 1 noname 0.0260 73 H31 -0.3841 0.3905 2.1691 H 1 noname 0.0260 74 H32 10.5647 -3.9122 2.6531 H 1 noname 0.0535 75 H33 11.2900 -4.4292 1.1120 H 1 noname 0.0535 76 H34 9.8818 -3.3404 1.1120 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 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 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 34 1 36 27 33 1 37 28 35 1 38 28 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 42 1 46 37 42 1 47 4 43 1 48 5 44 1 49 6 45 1 50 9 46 1 51 12 47 1 52 20 48 1 53 26 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 33 57 1 62 35 58 1 63 35 59 1 64 36 60 1 65 36 61 1 66 36 62 1 67 37 63 1 68 37 64 1 69 38 65 1 70 38 66 1 71 38 67 1 72 39 68 1 73 39 69 1 74 39 70 1 75 40 71 1 76 40 72 1 77 40 73 1 78 41 74 1 79 41 75 1 80 41 76 1 @SUBSTRUCTURE 1 noname 1