@MOLECULE 78425850 41 45 1 SMALL USER_CHARGES @ATOM 1 S1 4.5003 4.1702 2.6162 S.3 1 noname -0.1114 2 O1 2.6077 2.8237 1.0380 O.3 1 noname -0.2066 3 N1 -1.2899 1.3170 0.0519 N.3 1 noname -0.3022 4 N2 3.3539 2.1286 3.2849 N.2 1 noname -0.1213 5 N3 4.1857 2.4309 4.2671 N.2 1 noname -0.1399 6 C1 0.2043 2.5311 1.6964 C.3 1 noname -0.0009 7 C2 1.1565 1.6206 -0.5182 C.3 1 noname -0.0009 8 C3 -0.4341 3.6286 -0.5324 C.3 1 noname -0.0278 9 C4 1.4745 1.9180 0.9955 C.3 1 noname 0.0749 10 C5 -0.1560 3.8791 0.9863 C.3 1 noname -0.0426 11 C6 0.7887 2.9619 -1.2407 C.3 1 noname -0.0426 12 C7 -1.0136 1.5613 1.5100 C.3 1 noname 0.0036 13 C8 -0.1009 0.6851 -0.6218 C.3 1 noname 0.0036 14 C9 -1.6298 2.6214 -0.6229 C.3 1 noname 0.0011 15 C10 3.3141 2.9401 2.2037 C.2 1 noname 0.1545 16 C11 4.9779 3.5356 4.1940 C.2 1 noname 0.1167 17 C12 5.9042 4.0271 5.1064 C.2 1 noname -0.0216 18 C13 6.1234 3.3563 6.3039 C.2 1 noname -0.0205 19 C14 6.6112 5.1894 4.8213 C.2 1 noname -0.0205 20 C15 7.0497 3.8477 7.2163 C.2 1 noname -0.0492 21 C16 7.5375 5.6808 5.7337 C.2 1 noname -0.0492 22 C17 7.7568 5.0100 6.9312 C.2 1 noname -0.0411 23 H1 0.3685 2.6984 2.7608 H 1 noname 0.0343 24 H2 2.0088 1.1426 -1.0058 H 1 noname 0.0343 25 H3 -0.6717 4.5668 -1.0290 H 1 noname 0.0316 26 H4 1.7390 0.9651 1.4663 H 1 noname 0.0616 27 H5 -1.0426 4.3094 1.4519 H 1 noname 0.0274 28 H6 0.6749 4.5765 1.0928 H 1 noname 0.0274 29 H7 0.5382 2.7571 -2.2816 H 1 noname 0.0274 30 H8 1.6407 3.6402 -1.1965 H 1 noname 0.0274 31 H9 -1.8973 1.9932 1.9798 H 1 noname 0.0434 32 H10 -0.7591 0.6178 1.9929 H 1 noname 0.0434 33 H11 -0.3325 0.5025 -1.6712 H 1 noname 0.0434 34 H12 0.1408 -0.2512 -0.1188 H 1 noname 0.0434 35 H13 -2.5089 3.0576 -0.1485 H 1 noname 0.0433 36 H14 -1.8228 2.4383 -1.6799 H 1 noname 0.0433 37 H15 5.6046 2.5034 6.5131 H 1 noname 0.0629 38 H16 6.4503 5.6816 3.9425 H 1 noname 0.0629 39 H17 7.2106 3.3555 8.0951 H 1 noname 0.0622 40 H18 8.0563 6.5338 5.5245 H 1 noname 0.0622 41 H19 8.4365 5.3707 7.6007 H 1 noname 0.0622 @BOND 1 1 15 1 2 1 16 1 3 2 9 1 4 2 15 1 5 3 12 1 6 3 13 1 7 3 14 1 8 4 5 1 9 4 15 2 10 5 16 2 11 6 9 1 12 6 10 1 13 6 12 1 14 6 23 1 15 7 9 1 16 7 11 1 17 7 13 1 18 7 24 1 19 8 10 1 20 8 11 1 21 8 14 1 22 8 25 1 23 9 26 1 24 10 27 1 25 10 28 1 26 11 29 1 27 11 30 1 28 12 31 1 29 12 32 1 30 13 33 1 31 13 34 1 32 14 35 1 33 14 36 1 34 16 17 1 35 17 18 2 36 17 19 1 37 18 20 1 38 18 37 1 39 19 21 2 40 19 38 1 41 20 22 2 42 20 39 1 43 21 22 1 44 21 40 1 45 22 41 1 @SUBSTRUCTURE 1 noname 1