@MOLECULE 71317078 68 70 1 SMALL USER_CHARGES @ATOM 1 S1 -2.1416 -1.4571 -0.3496 S 1 noname -0.0798 2 O1 -1.2786 1.1658 -0.3195 O.2 1 noname -0.2802 3 O2 -2.9156 -0.4071 -1.2882 O.2 1 noname -0.1920 4 O3 -0.8665 -2.0465 -1.1236 O.2 1 noname -0.1920 5 O4 -4.2857 -10.3842 -3.5781 O.2 1 noname -0.2880 6 O5 -1.5292 -9.1483 -0.3425 O.2 1 noname -0.2848 7 N1 -0.6167 1.1896 2.0111 N.3 1 noname -0.0599 8 N2 -1.5841 -0.7247 1.1416 N.3 1 noname 0.1278 9 N3 -2.9408 -10.6863 -1.5611 N.3 1 noname 0.0827 10 N4 -3.5217 -8.3060 -1.3833 N.3 1 noname -0.0656 11 C1 2.6871 3.3209 2.7063 C.3 1 noname -0.0441 12 C2 -0.1152 2.5678 1.8720 C.3 1 noname 0.0153 13 C3 2.1821 3.6591 1.2710 C.3 1 noname -0.0492 14 C4 1.6934 2.6764 3.7253 C.3 1 noname -0.0492 15 C5 0.2009 2.9071 3.3594 C.3 1 noname -0.0370 16 C6 1.0445 2.7150 0.8171 C.3 1 noname -0.0370 17 C7 3.2170 4.6191 3.3258 C.3 1 noname -0.0625 18 C8 -1.1751 0.6127 0.7966 C.2 1 noname 0.0236 19 C9 -1.7573 -11.5658 -1.4745 C.3 1 noname 0.0367 20 C10 -3.2574 -2.7148 0.1457 C.2 1 noname 0.0215 21 C11 -1.1246 -11.5247 -2.7525 C.2 1 noname -0.0143 22 C12 -1.9730 -11.0319 -3.6527 C.2 1 noname 0.0401 23 C13 -3.2052 -10.6652 -3.0159 C.2 1 noname 0.0641 24 C14 -1.6967 -10.8891 -5.0485 C.3 1 noname -0.0258 25 C15 -4.2431 -4.8999 -0.2091 C.2 1 noname -0.0281 26 C16 -4.3324 -6.1188 -0.9951 C.3 1 noname -0.0147 27 C17 -3.3573 -3.8794 -0.6535 C.2 1 noname 0.0189 28 C18 -3.2916 -7.1531 -0.5382 C.3 1 noname 0.0080 29 C19 -2.5570 -9.3537 -1.0236 C.2 1 noname 0.0045 30 C20 0.2140 -11.9476 -3.0247 C.3 1 noname -0.0419 31 C21 -4.0332 -2.5580 1.3367 C.2 1 noname 0.0145 32 C22 -5.0273 -4.7432 0.9783 C.2 1 noname -0.0236 33 C23 -1.8087 -9.4150 -5.4424 C.3 1 noname -0.0611 34 C24 -4.9334 -3.5675 1.7736 C.2 1 noname -0.0341 35 H1 3.5297 2.6380 2.5948 H 1 noname 0.0300 36 H2 -0.9284 3.2294 1.5614 H 1 noname 0.0469 37 H3 1.8889 1.6065 3.7964 H 1 noname 0.0270 38 H4 1.8311 4.6906 1.2430 H 1 noname 0.0270 39 H5 3.0083 3.6253 0.5609 H 1 noname 0.0270 40 H6 1.8923 3.0561 4.7275 H 1 noname 0.0270 41 H7 -0.4305 2.3039 4.0118 H 1 noname 0.0282 42 H8 0.0104 3.9731 3.4836 H 1 noname 0.0282 43 H9 0.6332 3.0699 -0.1279 H 1 noname 0.0282 44 H10 1.4909 1.7261 0.7131 H 1 noname 0.0282 45 H11 3.5799 4.4190 4.3339 H 1 noname 0.0233 46 H12 2.4145 5.3555 3.3679 H 1 noname 0.0233 47 H13 4.0334 5.0059 2.7159 H 1 noname 0.0233 48 H14 -0.5779 0.7029 2.8493 H 1 noname 0.1327 49 H15 -1.5566 -1.1358 2.0198 H 1 noname 0.1550 50 H16 -2.0773 -12.5855 -1.2601 H 1 noname 0.0488 51 H17 -1.0531 -11.2835 -0.6919 H 1 noname 0.0488 52 H18 -2.4149 -11.4743 -5.6228 H 1 noname 0.0315 53 H19 -0.6879 -11.2454 -5.2575 H 1 noname 0.0315 54 H20 -5.3322 -6.5418 -0.8973 H 1 noname 0.0329 55 H21 -4.0996 -5.9185 -2.0409 H 1 noname 0.0329 56 H22 -2.8165 -3.9824 -1.5121 H 1 noname 0.0642 57 H23 -3.4785 -7.4216 0.5015 H 1 noname 0.0436 58 H24 -2.2574 -6.8158 -0.6066 H 1 noname 0.0436 59 H25 0.3204 -13.0024 -2.7717 H 1 noname 0.0277 60 H26 0.4323 -11.8040 -4.0830 H 1 noname 0.0277 61 H27 0.9097 -11.3586 -2.4271 H 1 noname 0.0277 62 H28 -3.9385 -1.7030 1.8848 H 1 noname 0.0639 63 H29 -4.2005 -8.3751 -2.0727 H 1 noname 0.1323 64 H30 -5.6650 -5.4882 1.2591 H 1 noname 0.0625 65 H31 -1.5981 -9.3061 -6.5063 H 1 noname 0.0234 66 H32 -2.8174 -9.0587 -5.2334 H 1 noname 0.0234 67 H33 -1.0905 -8.8298 -4.8681 H 1 noname 0.0234 68 H34 -5.4886 -3.4538 2.6217 H 1 noname 0.0623 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 20 1 5 2 18 2 6 5 23 2 7 6 29 2 8 7 12 1 9 7 18 1 10 7 48 1 11 8 18 1 12 8 49 1 13 9 19 1 14 9 23 1 15 9 29 1 16 10 28 1 17 10 29 1 18 10 63 1 19 11 13 1 20 11 14 1 21 11 17 1 22 11 35 1 23 12 15 1 24 12 16 1 25 12 36 1 26 13 16 1 27 13 38 1 28 13 39 1 29 14 15 1 30 14 37 1 31 14 40 1 32 15 41 1 33 15 42 1 34 16 43 1 35 16 44 1 36 17 45 1 37 17 46 1 38 17 47 1 39 19 21 1 40 19 50 1 41 19 51 1 42 20 27 1 43 20 31 2 44 21 22 2 45 21 30 1 46 22 23 1 47 22 24 1 48 24 33 1 49 24 52 1 50 24 53 1 51 25 26 1 52 25 27 2 53 25 32 1 54 26 28 1 55 26 54 1 56 26 55 1 57 27 56 1 58 28 57 1 59 28 58 1 60 30 59 1 61 30 60 1 62 30 61 1 63 31 34 1 64 31 62 1 65 32 34 2 66 32 64 1 67 33 65 1 68 33 66 1 69 33 67 1 70 34 68 1 @SUBSTRUCTURE 1 noname 1