@MOLECULE DB07505 61 63 1 SMALL USER_CHARGES @ATOM 1 S1 -1.2959 -1.9753 0.5038 S 1 noname -0.1152 2 O1 0.1180 -2.5993 0.0639 O.2 1 noname -0.1975 3 O2 -2.3925 -2.1981 -0.6443 O.2 1 noname -0.1975 4 N1 -1.0535 -0.2542 0.7913 N.3 1 noname 0.0083 5 C1 -1.8579 -2.7116 1.9890 C.2 1 noname 0.0193 6 C2 -1.0989 0.4583 -0.4891 C.3 1 noname 0.0210 7 C3 0.2495 -0.0439 1.4201 C.3 1 noname 0.0188 8 C4 -1.5129 -4.0849 2.2452 C.2 1 noname 0.0121 9 C5 -2.6617 -1.9495 2.9086 C.2 1 noname 0.0121 10 C6 -0.9360 1.9269 -0.1569 C.3 1 noname -0.0084 11 C7 0.3004 -0.7955 2.7518 C.3 1 noname -0.0329 12 C8 -1.9728 -4.7082 3.4471 C.2 1 noname -0.0363 13 C9 -3.1237 -2.5685 4.1125 C.2 1 noname -0.0363 14 C10 -2.0640 2.4492 0.7077 C.3 1 noname 0.0000 15 C11 -1.0316 2.8659 -1.3485 C.3 1 noname -0.0003 16 C12 1.6641 -0.5755 3.4098 C.3 1 noname -0.0615 17 C13 -0.8017 -0.2725 3.6751 C.3 1 noname -0.0615 18 C14 -2.7638 -3.9310 4.3457 C.2 1 noname -0.0306 19 C15 -1.7616 3.9345 0.6413 C.3 1 noname 0.0006 20 C16 -1.8773 1.9544 2.1434 C.3 1 noname 0.0515 21 N2 -1.2685 4.1818 -0.7253 N.3 1 noname -0.3159 22 O3 -2.9351 2.4443 2.9543 O.3 1 noname -0.3763 23 C17 -2.7617 1.9851 4.2867 C.3 1 noname 0.0718 24 C18 -3.8493 2.4887 5.1204 C.2 1 noname -0.0437 25 C19 -4.6928 1.5986 5.7750 C.2 1 noname -0.0498 26 C20 -4.0414 3.8584 5.2596 C.2 1 noname -0.0498 27 C21 -5.7282 2.0782 6.5687 C.2 1 noname -0.0586 28 C22 -5.0768 4.3379 6.0533 C.2 1 noname -0.0586 29 C23 -5.9202 3.4478 6.7079 C.2 1 noname -0.0611 30 H1 -0.2255 0.1430 -1.0601 H 1 noname 0.0448 31 H2 -2.0987 0.3141 -0.8985 H 1 noname 0.0448 32 H3 0.9813 -0.5029 0.7553 H 1 noname 0.0447 33 H4 0.3075 1.0218 1.6417 H 1 noname 0.0447 34 H5 -0.9082 -4.6484 1.5347 H 1 noname 0.0639 35 H6 -2.9185 -0.9120 2.6949 H 1 noname 0.0639 36 H7 0.0484 1.9319 0.3111 H 1 noname 0.0333 37 H8 0.1505 -1.8604 2.5739 H 1 noname 0.0310 38 H9 -1.7275 -5.7462 3.6719 H 1 noname 0.0623 39 H10 -3.7318 -2.0184 4.8307 H 1 noname 0.0623 40 H11 -3.0669 2.1589 0.3947 H 1 noname 0.0343 41 H12 -0.0588 2.9033 -1.8388 H 1 noname 0.0431 42 H13 -1.9216 2.6075 -1.9224 H 1 noname 0.0431 43 H14 1.5516 -0.5936 4.4939 H 1 noname 0.0233 44 H15 2.3478 -1.3666 3.1022 H 1 noname 0.0233 45 H16 2.0643 0.3906 3.1022 H 1 noname 0.0233 46 H17 -0.5032 -0.4142 4.7138 H 1 noname 0.0233 47 H18 -0.9621 0.7887 3.4846 H 1 noname 0.0233 48 H19 -1.7252 -0.8194 3.4846 H 1 noname 0.0233 49 H20 -3.1131 -4.4053 5.2628 H 1 noname 0.0622 50 H21 -2.7024 4.4752 0.7454 H 1 noname 0.0431 51 H22 -0.9360 4.1414 1.3223 H 1 noname 0.0431 52 H23 -1.9886 0.8701 2.1440 H 1 noname 0.0569 53 H24 -0.9706 2.4094 2.5421 H 1 noname 0.0569 54 H25 -1.1206 5.0840 -1.1545 H 1 noname 0.1222 55 H26 -2.8575 0.8999 4.2511 H 1 noname 0.0617 56 H27 -1.8395 2.4392 4.6492 H 1 noname 0.0617 57 H28 -4.5422 0.5246 5.6659 H 1 noname 0.0626 58 H29 -3.3800 4.5564 4.7463 H 1 noname 0.0626 59 H30 -6.3896 1.3802 7.0820 H 1 noname 0.0622 60 H31 -5.2274 5.4119 6.1624 H 1 noname 0.0622 61 H32 -6.7322 3.8238 7.3303 H 1 noname 0.0622 @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 10 6 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 1 15 11 16 1 16 11 17 1 17 12 18 2 18 13 18 1 19 14 19 1 20 14 20 1 21 15 21 1 22 19 21 1 23 20 22 1 24 22 23 1 25 23 24 1 26 24 25 2 27 24 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 19 51 1 54 20 52 1 55 20 53 1 56 21 54 1 57 23 55 1 58 23 56 1 59 25 57 1 60 26 58 1 61 27 59 1 62 28 60 1 63 29 61 1 @SUBSTRUCTURE 1 noname 1