@MOLECULE 50394842 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 -0.0857 1.2145 -3.3174 S 1 noname -0.0616 2 O1 -0.3826 2.5831 -2.5646 O.2 1 noname -0.1933 3 O2 0.5488 1.5204 -4.7429 O.2 1 noname -0.1933 4 N1 1.0247 0.2702 -2.3819 N.3 1 noname 0.0101 5 C1 -1.6217 0.3001 -3.5281 C.3 1 noname 0.0604 6 C2 0.3913 -0.1111 -1.1037 C.3 1 noname 0.0289 7 C3 1.4576 -0.9077 -3.1702 C.3 1 noname 0.0174 8 C4 1.4634 -0.3963 -0.0358 C.3 1 noname 0.0127 9 C5 2.8229 -1.5520 -2.7997 C.3 1 noname -0.0261 10 N2 2.1998 -1.6535 -0.2679 N.3 1 noname -0.2976 11 C6 3.2654 -1.5277 -1.3061 C.3 1 noname -0.0001 12 C7 2.7970 -1.7076 1.0714 C.3 1 noname 0.0250 13 C8 3.1737 -3.0032 1.6235 C.2 1 noname -0.0294 14 C9 4.3817 -3.0001 2.3301 C.2 1 noname 0.0174 15 C10 2.4268 -4.1981 1.4400 C.2 1 noname 0.0031 16 N3 4.8453 -4.1830 2.8108 N.2 1 noname -0.2456 17 C11 2.8979 -5.4346 1.9586 C.2 1 noname 0.0130 18 C12 4.1538 -5.3544 2.6604 C.2 1 noname 0.0633 19 C13 2.1257 -6.6465 1.8407 C.2 1 noname 0.0827 20 N4 4.6412 -6.3465 3.4297 N.3 1 noname 0.0131 21 N5 2.5554 -7.8083 2.4245 N.2 1 noname -0.2172 22 N6 0.9433 -6.6754 1.1302 N.2 1 noname -0.2386 23 C14 4.2486 -6.4469 4.7237 C.2 1 noname -0.0101 24 C15 1.8761 -8.9848 2.2757 C.2 1 noname 0.0964 25 C16 0.2486 -7.8363 0.9628 C.2 1 noname 0.0686 26 C17 4.7954 -7.4641 5.5480 C.2 1 noname 0.0077 27 C18 3.2734 -5.5698 5.3258 C.2 1 noname -0.0265 28 N7 0.7352 -8.9786 1.5301 N.2 1 noname -0.2274 29 N8 2.3194 -10.1131 2.8468 N.3 1 noname -0.0771 30 C19 -0.9912 -7.8575 0.1921 C.3 1 noname 0.0696 31 N9 4.3740 -7.5666 6.8468 N.2 1 noname -0.2277 32 C20 2.8427 -5.6833 6.6696 C.2 1 noname 0.0028 33 C21 3.4398 -6.7387 7.4268 C.2 1 noname 0.0326 34 O3 3.0859 -6.9242 8.7163 O.3 1 noname -0.2487 35 C22 1.9855 -7.8194 8.7811 C.3 1 noname 0.0440 36 H1 -2.0351 0.0539 -2.5500 H 1 noname 0.0440 37 H2 -2.3353 0.9110 -4.0809 H 1 noname 0.0440 38 H3 -1.4249 -0.6185 -4.0809 H 1 noname 0.0440 39 H4 -0.1676 0.7654 -0.7760 H 1 noname 0.0458 40 H5 -0.1299 -1.0484 -1.2983 H 1 noname 0.0458 41 H6 0.7005 -1.6622 -2.9567 H 1 noname 0.0445 42 H7 1.5716 -0.5213 -4.1830 H 1 noname 0.0445 43 H8 2.2113 0.3918 -0.1233 H 1 noname 0.0444 44 H9 0.9362 -0.5451 0.9065 H 1 noname 0.0444 45 H10 2.7079 -2.6086 -3.0416 H 1 noname 0.0293 46 H11 3.5665 -0.9509 -3.3230 H 1 noname 0.0293 47 H12 3.8823 -2.4148 -1.1628 H 1 noname 0.0431 48 H13 3.6872 -0.5372 -1.1356 H 1 noname 0.0431 49 H14 3.7375 -1.1643 0.9802 H 1 noname 0.0481 50 H15 2.0182 -1.3406 1.7398 H 1 noname 0.0481 51 H16 4.9537 -2.0886 2.5037 H 1 noname 0.0843 52 H17 1.4828 -4.1658 0.8960 H 1 noname 0.0635 53 H18 5.2955 -7.0097 3.0395 H 1 noname 0.1358 54 H19 5.5418 -8.1692 5.1822 H 1 noname 0.0857 55 H20 2.8343 -4.7712 4.7279 H 1 noname 0.0641 56 H21 1.6724 -10.8581 3.0620 H 1 noname 0.1273 57 H22 3.3006 -10.2184 3.0620 H 1 noname 0.1273 58 H23 -1.8422 -7.8720 0.8732 H 1 noname 0.0312 59 H24 -1.0438 -6.9683 -0.4361 H 1 noname 0.0312 60 H25 -1.0134 -8.7480 -0.4361 H 1 noname 0.0312 61 H26 2.1020 -5.0044 7.0922 H 1 noname 0.0667 62 H27 1.7403 -8.0189 9.8243 H 1 noname 0.0535 63 H28 1.1241 -7.3729 8.2844 H 1 noname 0.0535 64 H29 2.2475 -8.7536 8.2844 H 1 noname 0.0535 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 10 11 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 11 48 1 52 12 49 1 53 12 50 1 54 14 51 1 55 15 52 1 56 20 53 1 57 26 54 1 58 27 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 32 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1