@MOLECULE 50394164 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 7.4392 2.9485 -2.9338 S 1 noname -0.1147 2 O1 7.4091 3.6481 -1.5062 O.2 1 noname -0.1974 3 O2 7.2471 1.3798 -2.7594 O.2 1 noname -0.1974 4 N1 6.1592 3.5815 -3.9140 N.3 1 noname 0.0077 5 C1 8.9594 3.2619 -3.6977 C.2 1 noname 0.0186 6 C2 4.8812 3.3887 -3.2306 C.3 1 noname 0.0137 7 C3 6.3798 5.0088 -4.1414 C.3 1 noname 0.0137 8 C4 9.0530 3.2643 -5.0845 C.2 1 noname 0.0172 9 C5 10.0874 3.5114 -2.9246 C.2 1 noname -0.0067 10 C6 4.6503 1.8951 -2.9926 C.3 1 noname -0.0510 11 C7 5.2491 5.5680 -5.0073 C.3 1 noname -0.0510 12 C8 10.2745 3.5161 -5.6983 C.2 1 noname -0.0047 13 C9 11.3088 3.7632 -3.5383 C.2 1 noname -0.0366 14 N2 10.3647 3.5183 -7.0352 N.3 1 noname 0.0324 15 C10 11.4024 3.7655 -4.9252 C.2 1 noname -0.0243 16 C11 11.6276 3.7821 -7.3972 C.2 1 noname 0.0890 17 N3 12.5592 2.7995 -7.5814 N.2 1 noname -0.2202 18 N4 12.0806 5.0551 -7.6101 N.2 1 noname -0.2331 19 C12 13.8704 3.0524 -7.9501 C.2 1 noname 0.0290 20 C13 13.3592 5.4077 -7.9752 C.2 1 noname 0.0128 21 C14 14.7809 1.9428 -8.1239 C.2 1 noname -0.0078 22 C15 14.3255 4.4073 -8.1541 C.2 1 noname -0.0161 23 C16 14.5853 0.7594 -7.3289 C.2 1 noname 0.0068 24 C17 15.8577 2.0460 -9.0867 C.2 1 noname -0.0061 25 C18 15.4898 -0.3147 -7.5059 C.2 1 noname 0.0237 26 C19 16.7461 0.9654 -9.2292 C.2 1 noname 0.0070 27 N5 16.4997 -0.1382 -8.4317 N.2 1 noname -0.2392 28 C20 15.3675 -1.4941 -6.7806 C.2 1 noname -0.0295 29 C21 16.2735 -2.5294 -6.9794 C.2 1 noname -0.0260 30 C22 14.3392 -1.6383 -5.8566 C.2 1 noname -0.0260 31 C23 16.1512 -3.7088 -6.2541 C.2 1 noname -0.0265 32 C24 14.2168 -2.8178 -5.1313 C.2 1 noname -0.0265 33 C25 15.1228 -3.8530 -5.3301 C.2 1 noname -0.0119 34 N6 15.0049 -4.9901 -4.6309 N.3 1 noname -0.1358 35 C26 15.4118 -6.1500 -5.1645 C.2 1 noname 0.0374 36 O3 15.3018 -7.2106 -4.5122 O.2 1 noname -0.2749 37 N7 15.9366 -6.1728 -6.3972 N.3 1 noname -0.0607 38 C27 16.3647 -7.3933 -6.9586 C.3 1 noname -0.0076 39 H1 4.9872 3.8645 -2.2557 H 1 noname 0.0442 40 H2 4.1147 3.7334 -3.9248 H 1 noname 0.0442 41 H3 6.3097 5.4831 -3.1625 H 1 noname 0.0442 42 H4 7.3021 5.0819 -4.7177 H 1 noname 0.0442 43 H5 8.1685 3.0686 -5.6907 H 1 noname 0.0656 44 H6 10.0140 3.5096 -1.8370 H 1 noname 0.0639 45 H7 4.6199 1.6984 -1.9209 H 1 noname 0.0244 46 H8 3.7038 1.5973 -3.4437 H 1 noname 0.0244 47 H9 5.4628 1.3255 -3.4437 H 1 noname 0.0244 48 H10 4.4592 5.9586 -4.3656 H 1 noname 0.0244 49 H11 5.6357 6.3696 -5.6365 H 1 noname 0.0244 50 H12 4.8467 4.7741 -5.6365 H 1 noname 0.0244 51 H13 12.1933 3.9588 -2.9321 H 1 noname 0.0623 52 H14 9.5992 3.3476 -7.6716 H 1 noname 0.1373 53 H15 12.3602 3.9630 -5.4064 H 1 noname 0.0639 54 H16 13.6022 6.4603 -8.1200 H 1 noname 0.0841 55 H17 15.3488 4.6624 -8.4298 H 1 noname 0.0661 56 H18 13.7706 0.6785 -6.6092 H 1 noname 0.0652 57 H19 15.9990 2.9344 -9.7023 H 1 noname 0.0645 58 H20 17.5854 0.9823 -9.9245 H 1 noname 0.0839 59 H21 17.0799 -2.4163 -7.7039 H 1 noname 0.0630 60 H22 13.6287 -0.8265 -5.7008 H 1 noname 0.0630 61 H23 16.8617 -4.5206 -6.4099 H 1 noname 0.0639 62 H24 13.4104 -2.9309 -4.4068 H 1 noname 0.0639 63 H25 14.6094 -4.9728 -3.7017 H 1 noname 0.1384 64 H26 16.0075 -5.2940 -6.8898 H 1 noname 0.1320 65 H27 16.6105 -8.0939 -6.1606 H 1 noname 0.0397 66 H28 15.5675 -7.8093 -7.5747 H 1 noname 0.0397 67 H29 17.2471 -7.2202 -7.5747 H 1 noname 0.0397 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 12 14 1 14 12 15 2 15 13 15 1 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 1 22 19 22 2 23 20 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 25 28 1 30 26 27 1 31 28 29 2 32 28 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 2 40 35 37 1 41 37 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 10 45 1 49 10 46 1 50 10 47 1 51 11 48 1 52 11 49 1 53 11 50 1 54 13 51 1 55 14 52 1 56 15 53 1 57 20 54 1 58 22 55 1 59 23 56 1 60 24 57 1 61 26 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 66 34 63 1 67 37 64 1 68 38 65 1 69 38 66 1 70 38 67 1 @SUBSTRUCTURE 1 noname 1