@MOLECULE 136393 48 52 1 SMALL USER_CHARGES @ATOM 1 F1 0.4325 -0.0851 4.8476 F 1 noname -0.1604 2 C1 1.5599 0.5524 4.9716 C.2 1 noname 0.0547 3 C2 2.0586 1.3645 3.8909 C.2 1 noname 0.0326 4 C3 2.3069 0.4549 6.1678 C.2 1 noname 0.0384 5 C4 1.3167 1.4762 2.6795 C.2 1 noname 0.0636 6 C5 3.3090 2.0596 3.9909 C.2 1 noname -0.0116 7 C6 3.5392 1.1812 6.2486 C.2 1 noname 0.0045 8 C7 1.6738 2.1488 1.5082 C.2 1 noname 0.0328 9 C8 0.0657 0.9395 2.3494 C.2 1 noname 0.0453 10 C9 4.0649 1.9654 5.1729 C.2 1 noname -0.0150 11 C10 4.1955 1.3249 7.4790 C.2 1 noname 0.0896 12 N1 2.7948 2.8201 1.1584 N.2 1 noname -0.1896 13 N2 0.6725 2.0378 0.6132 N.3 1 noname -0.0521 14 N3 -0.2677 1.3171 1.1001 N.2 1 noname -0.2967 15 N4 5.4286 1.8327 7.6529 N.2 1 noname -0.2814 16 N5 3.5931 1.2307 8.6720 N.2 1 noname -0.1855 17 C11 2.9170 3.3881 -0.0923 C.2 1 noname 0.0800 18 C12 0.6831 2.6059 -0.6326 C.2 1 noname -0.0345 19 N6 5.5652 2.1124 8.9008 N.3 1 noname -0.0089 20 C13 4.4503 1.7536 9.5547 C.2 1 noname -0.0111 21 N7 4.0881 4.0664 -0.3411 N.3 1 noname -0.0698 22 C14 1.8444 3.3119 -1.0279 C.2 1 noname 0.0212 23 C15 4.8307 4.7699 0.6247 C.2 1 noname 0.1401 24 C16 4.8566 4.0296 -1.5238 C.3 1 noname 0.0523 25 O1 4.4716 5.6709 1.4132 O.2 1 noname -0.2293 26 O2 6.1076 4.1642 0.4490 O.3 1 noname -0.1849 27 C17 4.6569 5.3314 -2.3025 C.3 1 noname -0.0281 28 C18 6.2753 3.9868 -0.9583 C.3 1 noname 0.0746 29 C19 5.4902 5.2915 -3.5850 C.3 1 noname -0.0612 30 C20 3.1778 5.4901 -2.6600 C.3 1 noname -0.0612 31 H1 1.9470 -0.1564 6.9954 H 1 noname 0.0661 32 H2 3.6866 2.6623 3.1649 H 1 noname 0.0630 33 H3 -0.5640 0.3121 2.9802 H 1 noname 0.0864 34 H4 5.0221 2.4808 5.2524 H 1 noname 0.0630 35 H5 -0.1894 2.5013 -1.2775 H 1 noname 0.0815 36 H6 6.3939 2.5351 9.2941 H 1 noname 0.1766 37 H7 4.2711 1.8679 10.6238 H 1 noname 0.1028 38 H8 1.9100 3.7774 -2.0113 H 1 noname 0.0670 39 H9 4.5642 3.1888 -2.1529 H 1 noname 0.0504 40 H10 4.9748 6.1742 -1.6888 H 1 noname 0.0314 41 H11 6.6814 2.9856 -1.1026 H 1 noname 0.0590 42 H12 6.8249 4.8554 -1.3212 H 1 noname 0.0590 43 H13 5.6735 4.2547 -3.8671 H 1 noname 0.0234 44 H14 4.9491 5.7956 -4.3857 H 1 noname 0.0234 45 H15 6.4417 5.7956 -3.4160 H 1 noname 0.0234 46 H16 2.5877 5.5534 -1.7457 H 1 noname 0.0234 47 H17 3.0408 6.3999 -3.2445 H 1 noname 0.0234 48 H18 2.8510 4.6301 -3.2445 H 1 noname 0.0234 @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 8 13 1 14 9 14 2 15 11 15 2 16 11 16 1 17 12 17 2 18 13 18 1 19 13 14 1 20 15 19 1 21 16 20 2 22 17 21 1 23 17 22 1 24 18 22 2 25 19 20 1 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 1 34 27 30 1 35 4 31 1 36 6 32 1 37 9 33 1 38 10 34 1 39 18 35 1 40 19 36 1 41 20 37 1 42 22 38 1 43 24 39 1 44 27 40 1 45 28 41 1 46 28 42 1 47 29 43 1 48 29 44 1 49 29 45 1 50 30 46 1 51 30 47 1 52 30 48 1 @SUBSTRUCTURE 1 noname 1