@MOLECULE 109374246 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 0.8099 0.9685 3.6900 O.2 1 noname -0.2494 2 O2 3.7684 2.7005 3.2256 O.2 1 noname -0.2960 3 O3 2.1110 11.1034 2.1319 O.2 1 noname -0.2962 4 O4 0.2953 9.6916 -1.4502 O.3 1 noname -0.2138 5 O5 1.4037 10.9958 -2.9140 O.2 1 noname -0.2494 6 O6 5.3645 14.7151 0.2453 O.3 1 noname -0.2189 7 O7 4.6167 14.1765 -1.8097 O.2 1 noname -0.2559 8 N1 2.3569 2.9044 4.9575 N.3 1 noname 0.0539 9 N2 1.7650 3.3884 7.6209 N.3 1 noname -0.1369 10 N3 3.2962 5.1718 3.6227 N.3 1 noname -0.1414 11 N4 -0.0942 1.8937 7.4925 N.3 1 noname -0.0079 12 N5 -0.4304 0.6175 5.5651 N.2 1 noname -0.1547 13 N6 -1.7838 0.2443 7.4681 N.3 1 noname -0.1233 14 N7 2.7189 10.3530 0.1069 N.3 1 noname -0.0694 15 C1 3.2217 3.8320 5.6138 C.3 1 noname 0.0479 16 C2 3.0154 3.9252 7.1508 C.3 1 noname 0.0187 17 C3 3.0002 5.2155 5.0006 C.3 1 noname 0.0178 18 C4 1.3002 2.2648 5.5432 C.2 1 noname 0.0323 19 C5 0.9584 2.5438 6.8871 C.2 1 noname -0.1023 20 C6 0.5619 1.2618 4.8796 C.2 1 noname 0.1390 21 C7 2.6003 2.6402 3.6665 C.2 1 noname 0.0674 22 C8 3.1021 6.3840 3.0855 C.2 1 noname -0.0172 23 C9 -0.7912 0.9046 6.8563 C.2 1 noname -0.0789 24 C10 2.6717 7.4372 3.8840 C.2 1 noname -0.0536 25 C11 3.3312 6.5882 1.7298 C.2 1 noname -0.0536 26 C12 2.6994 8.8988 1.9711 C.2 1 noname -0.0447 27 C13 2.4704 8.6946 3.3268 C.2 1 noname -0.0197 28 C14 3.1298 7.8456 1.1726 C.2 1 noname -0.0197 29 C15 2.4981 10.1562 1.4138 C.2 1 noname 0.0076 30 C16 1.9771 11.3253 -0.5949 C.3 1 noname 0.1007 31 C17 2.8862 12.3229 -1.1516 C.3 1 noname -0.0184 32 C18 3.6629 12.9945 -0.0174 C.3 1 noname 0.0355 33 C19 1.2004 10.6537 -1.7291 C.2 1 noname 0.1440 34 C20 4.5721 13.9920 -0.5742 C.2 1 noname 0.1348 35 H1 4.2616 3.5744 5.3980 H 1 noname 0.0503 36 H2 3.1067 4.9642 7.4673 H 1 noname 0.0449 37 H3 3.7941 3.3058 7.5960 H 1 noname 0.0449 38 H4 1.9606 5.5123 5.1397 H 1 noname 0.0449 39 H5 3.6530 5.9385 5.4898 H 1 noname 0.0449 40 H6 1.8832 3.0279 8.5137 H 1 noname 0.1292 41 H7 4.2213 4.9077 3.4990 H 1 noname 0.1281 42 H8 -0.3477 2.1445 8.3946 H 1 noname 0.1377 43 H9 1.8323 2.3900 3.0436 H 1 noname 0.1237 44 H10 2.5036 7.2874 4.8789 H 1 noname 0.0639 45 H11 3.6470 5.8153 1.1439 H 1 noname 0.0639 46 H12 2.1545 9.4675 3.9127 H 1 noname 0.0631 47 H13 3.2979 7.9954 0.1778 H 1 noname 0.0631 48 H14 -2.1556 -0.4150 6.8615 H 1 noname 0.1268 49 H15 -2.4768 0.8712 7.7285 H 1 noname 0.1268 50 H16 1.2782 11.8107 0.0864 H 1 noname 0.0578 51 H17 3.3891 9.8266 -0.3564 H 1 noname 0.1322 52 H18 2.3128 13.0745 -1.6941 H 1 noname 0.0293 53 H19 3.5851 11.8375 -1.8329 H 1 noname 0.0293 54 H20 2.9641 13.4799 0.6639 H 1 noname 0.0373 55 H21 4.2364 12.2428 0.5251 H 1 noname 0.0373 56 H22 0.1238 8.9773 -2.0989 H 1 noname 0.2213 57 H23 5.6282 15.6251 -0.0054 H 1 noname 0.2213 @BOND 1 1 20 2 2 2 21 2 3 3 29 2 4 4 33 1 5 4 56 1 6 5 33 2 7 6 34 1 8 6 57 1 9 7 34 2 10 8 15 1 11 8 18 1 12 8 21 1 13 9 16 1 14 9 19 1 15 9 40 1 16 10 17 1 17 10 22 1 18 10 41 1 19 11 19 1 20 11 23 1 21 11 42 1 22 12 20 1 23 12 23 2 24 13 23 1 25 13 48 1 26 13 49 1 27 14 29 1 28 30 14 1 29 14 51 1 30 15 16 1 31 15 17 1 32 15 35 1 33 16 36 1 34 16 37 1 35 17 38 1 36 17 39 1 37 18 19 2 38 18 20 1 39 21 43 1 40 22 24 2 41 22 25 1 42 24 27 1 43 24 44 1 44 25 28 2 45 25 45 1 46 26 27 2 47 26 28 1 48 26 29 1 49 27 46 1 50 28 47 1 51 30 31 1 52 30 33 1 53 30 50 1 54 31 32 1 55 31 52 1 56 31 53 1 57 32 34 1 58 32 54 1 59 32 55 1 @SUBSTRUCTURE 1 noname 1