@MOLECULE 76965892 42 45 1 SMALL USER_CHARGES @ATOM 1 N1 5.6146 -1.2769 0.0751 N.3 1 noname -0.3162 2 C1 1.5181 0.9156 -0.6452 C.3 1 noname 0.0389 3 C2 -1.0912 1.4778 -0.1891 C.3 1 noname 0.0451 4 C3 1.2196 2.4709 -0.8264 C.3 1 noname -0.0349 5 C4 -0.3194 2.8100 -0.5606 C.3 1 noname -0.0408 6 C5 0.5438 0.2983 -1.6568 C.2 1 noname -0.0457 7 C6 1.0554 0.6753 0.7965 C.2 1 noname -0.0457 8 C7 -0.8580 0.6046 -1.4072 C.2 1 noname -0.0444 9 C8 -0.3509 0.9910 1.0410 C.2 1 noname -0.0444 10 C9 3.0526 0.6990 -0.9323 C.2 1 noname -0.0727 11 C10 0.9034 -0.3375 -2.9010 C.2 1 noname -0.0527 12 C11 1.9035 0.3906 1.9255 C.2 1 noname -0.0527 13 C12 -1.8755 0.3082 -2.3711 C.2 1 noname -0.0564 14 C13 -0.8835 1.0582 2.3654 C.2 1 noname -0.0564 15 C14 3.5788 -0.5198 -0.8514 C.2 1 noname -0.0731 16 C15 1.3799 0.4910 3.2342 C.2 1 noname -0.0628 17 C16 -0.1000 -0.5925 -3.8656 C.2 1 noname -0.0628 18 C17 -1.4710 -0.2719 -3.6050 C.2 1 noname -0.0609 19 C18 0.0020 0.8273 3.4527 C.2 1 noname -0.0609 20 C19 4.9711 -0.7162 -1.1119 C.3 1 noname 0.0133 21 C20 7.0380 -1.4777 -0.1912 C.3 1 noname -0.0161 22 H1 -2.1615 1.6845 -0.0000 H 1 noname 0.0402 23 H2 1.4899 2.7774 -1.8369 H 1 noname 0.0282 24 H3 1.8394 3.0589 -0.1494 H 1 noname 0.0282 25 H4 -0.7564 3.2442 -1.4598 H 1 noname 0.0277 26 H5 -0.3836 3.5959 0.1919 H 1 noname 0.0277 27 H6 3.6249 1.4703 -1.1728 H 1 noname 0.0585 28 H7 2.8759 0.1182 1.7813 H 1 noname 0.0626 29 H8 1.8718 -0.6007 -3.0836 H 1 noname 0.0626 30 H9 -1.8692 1.2656 2.5254 H 1 noname 0.0625 31 H10 -2.8574 0.5065 -2.1788 H 1 noname 0.0625 32 H11 3.0066 -1.2910 -0.6109 H 1 noname 0.0586 33 H12 1.9895 0.3223 4.0343 H 1 noname 0.0622 34 H13 0.1571 -1.0108 -4.7597 H 1 noname 0.0622 35 H14 -2.1728 -0.4638 -4.3199 H 1 noname 0.0622 36 H15 -0.3489 0.9020 4.4076 H 1 noname 0.0622 37 H16 5.0906 -1.4040 -1.9490 H 1 noname 0.0472 38 H17 5.4331 0.2398 -1.3583 H 1 noname 0.0472 39 H18 5.5026 -0.6320 0.8600 H 1 noname 0.1222 40 H19 7.5178 -1.8957 0.6938 H 1 noname 0.0391 41 H20 7.1575 -2.1655 -1.0283 H 1 noname 0.0391 42 H21 7.5000 -0.5217 -0.4376 H 1 noname 0.0391 @BOND 1 1 20 1 2 1 21 1 3 1 39 1 4 2 4 1 5 2 6 1 6 2 7 1 7 2 10 1 8 3 5 1 9 3 8 1 10 3 9 1 11 3 22 1 12 4 5 1 13 4 23 1 14 4 24 1 15 5 25 1 16 5 26 1 17 6 8 1 18 6 11 2 19 7 9 1 20 7 12 2 21 8 13 2 22 9 14 2 23 10 15 2 24 10 27 1 25 11 17 1 26 11 29 1 27 12 16 1 28 12 28 1 29 13 18 1 30 13 31 1 31 14 19 1 32 14 30 1 33 15 20 1 34 15 32 1 35 16 19 2 36 16 33 1 37 17 18 2 38 17 34 1 39 18 35 1 40 19 36 1 41 20 37 1 42 20 38 1 43 21 40 1 44 21 41 1 45 21 42 1 @SUBSTRUCTURE 1 noname 1