@MOLECULE 76969933 56 60 1 SMALL USER_CHARGES @ATOM 1 S1 4.7909 1.2965 1.8096 S.3 1 noname -0.1572 2 O1 6.5838 11.2509 -10.9828 O.3 1 noname -0.3786 3 O2 4.3658 5.0990 -4.1120 O.3 1 noname -0.2035 4 N1 6.9213 8.7955 -9.3753 N.3 1 noname -0.2944 5 N2 2.7493 1.3723 0.3456 N.2 1 noname -0.1995 6 N3 3.9940 4.4272 -1.9016 N.2 1 noname -0.1809 7 N4 2.2384 4.3703 -3.4636 N.2 1 noname -0.1916 8 N5 2.7691 5.1963 2.3903 N.1 1 noname -0.1900 9 C1 7.7777 8.9787 -10.5812 C.3 1 noname 0.0222 10 C2 5.7642 9.7228 -9.1816 C.3 1 noname 0.0222 11 C3 7.7697 8.5905 -8.1786 C.3 1 noname 0.0236 12 C4 7.2794 10.1046 -11.5970 C.3 1 noname 0.0595 13 C5 6.1076 11.1958 -9.5988 C.3 1 noname 0.0595 14 C6 6.9802 8.0972 -7.0415 C.2 1 noname -0.0476 15 C7 6.2854 9.0077 -6.1769 C.2 1 noname -0.0495 16 C8 6.8460 6.6843 -6.9891 C.2 1 noname -0.0495 17 C9 5.2098 7.0436 -5.2038 C.2 1 noname -0.0425 18 C10 5.3513 8.4649 -5.2537 C.2 1 noname -0.0469 19 C11 5.9408 6.1468 -6.0515 C.2 1 noname -0.0469 20 C12 4.3205 6.5294 -4.1630 C.3 1 noname 0.0817 21 C13 3.7897 3.6692 0.4212 C.3 1 noname 0.1401 22 C14 3.7059 2.2292 0.7787 C.2 1 noname 0.0913 23 C15 3.1693 3.9474 -0.9217 C.2 1 noname 0.0401 24 C16 3.9020 -0.2005 1.6401 C.2 1 noname 0.0468 25 C17 2.8164 0.0873 0.7732 C.2 1 noname 0.0316 26 C18 3.5405 4.6603 -3.1642 C.2 1 noname 0.1245 27 C19 1.7926 3.6879 -1.2236 C.2 1 noname 0.0024 28 C20 4.1090 -1.4949 2.2060 C.2 1 noname -0.0123 29 C21 1.8749 -0.9106 0.4067 C.2 1 noname -0.0101 30 C22 3.1578 -2.4922 1.8417 C.2 1 noname -0.0469 31 C23 2.0640 -2.2135 0.9598 C.2 1 noname -0.0446 32 C24 1.3510 3.9004 -2.5450 C.2 1 noname 0.0266 33 C25 3.2042 4.5453 1.5508 C.1 1 noname 0.0725 34 H1 7.8708 8.0292 -11.1083 H 1 noname 0.0454 35 H2 8.7554 9.2840 -10.2083 H 1 noname 0.0454 36 H3 4.9136 9.3691 -9.7642 H 1 noname 0.0454 37 H4 5.4569 9.7209 -8.1358 H 1 noname 0.0454 38 H5 8.2489 9.5312 -7.9074 H 1 noname 0.0481 39 H6 8.5291 7.8707 -8.4838 H 1 noname 0.0481 40 H7 6.6377 9.6530 -12.3536 H 1 noname 0.0579 41 H8 8.1325 10.4708 -12.1682 H 1 noname 0.0579 42 H9 5.2195 11.8193 -9.4950 H 1 noname 0.0579 43 H10 6.9262 11.5298 -8.9613 H 1 noname 0.0579 44 H11 6.4565 10.0122 -6.2235 H 1 noname 0.0626 45 H12 7.3856 6.0795 -7.6083 H 1 noname 0.0626 46 H13 4.7993 9.0703 -4.6461 H 1 noname 0.0626 47 H14 5.8082 5.1382 -5.9773 H 1 noname 0.0626 48 H15 3.2996 6.8536 -4.3645 H 1 noname 0.0624 49 H16 4.5440 6.9874 -3.1994 H 1 noname 0.0624 50 H17 4.8549 3.9299 0.3892 H 1 noname 0.0604 51 H18 1.1506 3.3588 -0.5025 H 1 noname 0.0658 52 H19 4.8892 -1.6937 2.8322 H 1 noname 0.0638 53 H20 1.0989 -0.7061 -0.2228 H 1 noname 0.0645 54 H21 3.2592 -3.4337 2.2209 H 1 noname 0.0623 55 H22 1.4089 -2.9585 0.7228 H 1 noname 0.0623 56 H23 0.3849 3.7058 -2.8078 H 1 noname 0.0841 @BOND 1 1 22 1 2 1 24 1 3 2 12 1 4 2 13 1 5 3 20 1 6 3 26 1 7 4 9 1 8 4 10 1 9 4 11 1 10 5 22 2 11 5 25 1 12 6 23 2 13 6 26 1 14 7 26 2 15 7 32 1 16 8 33 3 17 9 12 1 18 9 34 1 19 9 35 1 20 10 13 1 21 10 36 1 22 10 37 1 23 11 14 1 24 11 38 1 25 11 39 1 26 12 40 1 27 12 41 1 28 13 42 1 29 13 43 1 30 14 15 2 31 14 16 1 32 15 18 1 33 15 44 1 34 16 19 2 35 16 45 1 36 17 18 2 37 17 19 1 38 17 20 1 39 18 46 1 40 19 47 1 41 20 48 1 42 20 49 1 43 21 22 1 44 21 23 1 45 21 33 1 46 21 50 1 47 23 27 1 48 24 25 1 49 24 28 2 50 25 29 2 51 27 32 2 52 27 51 1 53 28 30 1 54 28 52 1 55 29 31 1 56 29 53 1 57 30 31 2 58 30 54 1 59 31 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1