@MOLECULE DB02177 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 2.5804 3.7289 3.7842 S.3 1 noname -0.0717 2 C1 0.9358 4.2232 3.9935 C.2 1 noname 0.0019 3 C2 2.6460 2.0111 3.5898 C.2 1 noname 0.0585 4 C3 0.6313 5.5679 4.1696 C.2 1 noname 0.0232 5 C4 -0.0811 3.2755 3.9857 C.2 1 noname -0.0274 6 C5 2.7889 1.2018 4.7547 C.2 1 noname 0.0589 7 C6 2.5541 1.4710 2.2657 C.2 1 noname -0.0076 8 O1 1.6189 6.4883 4.1772 O.3 1 noname -0.2693 9 C7 -0.6901 5.9650 4.3379 C.2 1 noname -0.0240 10 C8 -1.4025 3.6726 4.1539 C.2 1 noname -0.0659 11 N1 2.8706 1.7334 5.9437 N.2 1 noname -0.0085 12 C9 2.8389 -0.2073 4.5705 C.2 1 noname 0.0454 13 C10 2.6083 0.0527 2.1212 C.2 1 noname -0.0076 14 C11 2.0902 6.6658 5.5049 C.3 1 noname 0.0506 15 C12 -1.7070 5.0174 4.3300 C.2 1 noname -0.0493 16 O2 2.9870 1.0505 6.8803 O.2 1 noname -0.1433 17 O3 2.8235 2.9903 6.0792 O.3 1 noname -0.1433 18 C13 2.7487 -0.8348 3.2616 C.2 1 noname -0.0131 19 C14 3.2095 7.7089 5.5135 C.3 1 noname -0.0410 20 C15 2.7812 -2.2994 3.1258 C.2 1 noname -0.0250 21 C16 2.6578 -2.9471 1.8472 C.2 1 noname -0.0214 22 C17 2.9326 -3.1454 4.2879 C.2 1 noname -0.0464 23 C18 2.6840 -4.3765 1.8092 C.2 1 noname 0.0285 24 C19 2.9252 -4.5570 4.2398 C.2 1 noname -0.0039 25 N2 2.7956 -5.0882 2.9800 N.2 1 noname -0.2653 26 N3 2.7311 -5.0775 0.6275 N.3 1 noname -0.0971 27 C20 1.5189 -5.4644 -0.0832 C.3 1 noname 0.0178 28 C21 4.0348 -5.5759 0.2260 C.3 1 noname 0.0178 29 C22 1.5654 -6.9282 -0.6558 C.3 1 noname 0.0190 30 C23 4.0233 -7.1311 0.2546 C.3 1 noname 0.0190 31 N4 2.7273 -7.7650 -0.1857 N.3 1 noname -0.0694 32 C24 2.6067 -9.0993 -0.1582 C.2 1 noname 0.0410 33 O4 3.5625 -9.8054 0.2295 O.2 1 noname -0.2963 34 C25 1.3588 -9.7282 -0.5811 C.3 1 noname 0.0097 35 H1 0.1577 2.2210 3.8476 H 1 noname 0.0635 36 H2 2.4464 2.1187 1.3957 H 1 noname 0.0635 37 H3 -0.9289 7.0196 4.4759 H 1 noname 0.0650 38 H4 -2.1999 2.9295 4.1478 H 1 noname 0.0623 39 H5 2.9498 -0.8261 5.4609 H 1 noname 0.0654 40 H6 2.5409 -0.3627 1.1157 H 1 noname 0.0629 41 H7 1.2457 7.0722 6.0614 H 1 noname 0.0568 42 H8 2.5207 5.7063 5.7914 H 1 noname 0.0568 43 H9 -2.7432 5.3288 4.4620 H 1 noname 0.0623 44 H10 3.4711 7.9526 6.5432 H 1 noname 0.0254 45 H11 4.0842 7.3075 5.0018 H 1 noname 0.0254 46 H12 2.8707 8.6096 5.0018 H 1 noname 0.0254 47 H13 2.5472 -2.3690 0.9297 H 1 noname 0.0662 48 H14 3.0613 -2.6872 5.2685 H 1 noname 0.0645 49 H15 3.0139 -5.1956 5.1187 H 1 noname 0.0840 50 H16 0.7383 -5.4382 0.6770 H 1 noname 0.0448 51 H17 1.4742 -4.7846 -0.9340 H 1 noname 0.0448 52 H18 4.1636 -5.2595 -0.8091 H 1 noname 0.0448 53 H19 4.7293 -5.2306 0.9919 H 1 noname 0.0448 54 H20 0.6831 -7.4377 -0.2684 H 1 noname 0.0449 55 H21 1.7111 -6.8326 -1.7318 H 1 noname 0.0449 56 H22 4.7596 -7.4543 -0.4812 H 1 noname 0.0449 57 H23 4.1361 -7.4169 1.3004 H 1 noname 0.0449 58 H24 0.7825 -10.0188 0.2972 H 1 noname 0.0324 59 H25 0.7806 -9.0231 -1.1782 H 1 noname 0.0324 60 H26 1.5818 -10.6125 -1.1782 H 1 noname 0.0324 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 12 1 12 7 13 2 13 8 14 1 14 9 15 2 15 10 15 1 16 11 16 2 17 11 17 1 18 12 18 2 19 13 18 1 20 14 19 1 21 18 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 25 1 29 26 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 5 35 1 39 7 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 21 47 1 51 22 48 1 52 24 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 34 58 1 62 34 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1