@MOLECULE 77589293 45 45 1 SMALL USER_CHARGES @ATOM 1 S1 1.2227 4.4741 0.6771 S.2 1 noname 0.1541 2 S2 -3.1571 2.5001 0.2718 S.3 1 noname -0.1696 3 O1 0.2959 5.7271 0.9921 O.2 1 noname -0.3133 4 O2 4.4924 8.1434 4.6324 O.3 1 noname -0.2269 5 O3 5.4311 9.1302 3.1885 O.2 1 noname -0.2581 6 N1 -3.1044 -0.2339 2.2537 N.3 1 noname -0.3027 7 N2 4.7357 6.3656 0.6628 N.3 1 noname -0.1416 8 N3 -0.9021 2.2271 1.0573 N.2 1 noname -0.2057 9 N4 6.4842 7.6395 1.3469 N.3 1 noname -0.1440 10 N5 5.2464 8.0638 3.6199 N.2 1 noname -0.2102 11 C1 2.8187 5.0454 0.0718 C.3 1 noname 0.0194 12 C2 0.4381 3.4474 -0.5760 C.3 1 noname 0.0495 13 C3 3.4855 5.9181 1.1370 C.3 1 noname 0.0079 14 C4 -0.8564 2.9841 -0.0850 C.2 1 noname 0.0438 15 C5 -2.4331 0.9926 2.6808 C.3 1 noname 0.0498 16 C6 -2.1023 1.7993 1.5097 C.2 1 noname 0.0821 17 C7 -2.0208 3.3281 -0.7991 C.2 1 noname 0.0600 18 C8 5.3066 7.1128 1.5748 C.2 1 noname -0.1403 19 C9 -3.4357 -1.0418 3.4264 C.3 1 noname -0.0132 20 C10 -2.2181 -0.9934 1.3733 C.3 1 noname -0.0132 21 C11 4.6907 7.3366 2.7322 C.2 1 noname 0.0144 22 C12 7.4212 6.6122 1.1127 C.3 1 noname -0.0106 23 H1 2.6747 5.6286 -0.8377 H 1 noname 0.0359 24 H2 3.4540 4.1864 -0.1441 H 1 noname 0.0359 25 H3 0.2942 4.0306 -1.4856 H 1 noname 0.0413 26 H4 1.0735 2.5885 -0.7919 H 1 noname 0.0413 27 H5 2.8501 6.7770 1.3529 H 1 noname 0.0436 28 H6 3.6294 5.3349 2.0465 H 1 noname 0.0436 29 H7 -3.0939 1.5588 3.3371 H 1 noname 0.0506 30 H8 -1.5188 0.7386 3.2170 H 1 noname 0.0506 31 H9 4.6076 6.8845 -0.1466 H 1 noname 0.1291 32 H10 -2.1613 3.8730 -1.6499 H 1 noname 0.0759 33 H11 -3.9362 -1.9562 3.1080 H 1 noname 0.0394 34 H12 -4.0965 -0.4755 4.0828 H 1 noname 0.0394 35 H13 -2.5214 -1.2958 3.9626 H 1 noname 0.0394 36 H14 -2.7186 -1.9079 1.0550 H 1 noname 0.0394 37 H15 -1.9711 -0.3911 0.4991 H 1 noname 0.0394 38 H16 -1.3038 -1.2475 1.9096 H 1 noname 0.0394 39 H17 6.7605 8.1595 2.1177 H 1 noname 0.1288 40 H18 3.8008 6.9386 2.9044 H 1 noname 0.1005 41 H19 8.4011 7.0505 0.9231 H 1 noname 0.0395 42 H20 7.1108 6.0278 0.2465 H 1 noname 0.0395 43 H21 7.4762 5.9642 1.9874 H 1 noname 0.0395 44 H22 4.9195 8.7024 5.3147 H 1 noname 0.2597 45 H23 6.0631 7.6826 3.8686 H 1 noname 0.2767 @BOND 1 1 3 2 2 1 11 1 3 1 12 1 4 2 16 1 5 2 17 1 6 4 10 1 7 4 44 1 8 5 10 2 9 6 15 1 10 6 19 1 11 6 20 1 12 7 13 1 13 7 18 1 14 7 31 1 15 8 14 1 16 8 16 2 17 9 18 1 18 9 22 1 19 9 39 1 20 10 21 1 21 10 45 1 22 11 13 1 23 11 23 1 24 11 24 1 25 12 14 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 17 2 31 15 16 1 32 15 29 1 33 15 30 1 34 17 32 1 35 18 21 2 36 19 33 1 37 19 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 @SUBSTRUCTURE 1 noname 1