@MOLECULE 58153851 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 -6.8278 -4.1795 4.1384 O.3 1 noname -0.2137 2 O2 -6.0112 -0.6518 6.5891 O.2 1 noname -0.2941 3 O3 -7.8416 -3.2599 2.3868 O.2 1 noname -0.2493 4 N1 -5.7068 -1.4336 4.4730 N.3 1 noname -0.0577 5 N2 0.2684 -0.7700 9.1327 N.2 1 noname -0.2414 6 N3 -1.4566 0.0758 8.1508 N.2 1 noname -0.1022 7 N4 -0.7746 -0.8720 9.8857 N.3 1 noname 0.0472 8 N5 -1.8151 -0.3649 9.3144 N.2 1 noname -0.1772 9 C1 -7.1178 -1.7629 4.2015 C.3 1 noname 0.1054 10 C2 -7.8020 -0.5776 3.4786 C.3 1 noname -0.0214 11 C3 -4.6949 -1.9321 3.5739 C.3 1 noname 0.0318 12 C4 -7.0826 -0.3028 2.1565 C.3 1 noname -0.0607 13 C5 -9.2655 -0.9262 3.2001 C.3 1 noname -0.0607 14 C6 -5.4357 -0.5045 5.4967 C.2 1 noname 0.0469 15 C7 -7.3375 -3.0793 3.5236 C.2 1 noname 0.1442 16 C8 -3.2988 -1.6078 3.8978 C.2 1 noname -0.0433 17 C9 -4.7431 0.7993 5.2919 C.3 1 noname 0.0212 18 C10 -3.6926 1.2886 6.2931 C.3 1 noname -0.0479 19 C11 -2.5673 -0.7127 3.1041 C.2 1 noname -0.0476 20 C12 -2.7576 -2.0471 5.1089 C.2 1 noname -0.0476 21 C13 -0.8664 -0.4595 4.9161 C.2 1 noname -0.0389 22 C14 -1.3688 -0.1626 3.6019 C.2 1 noname -0.0411 23 C15 -1.5588 -1.4981 5.5812 C.2 1 noname -0.0411 24 C16 -3.1487 2.6448 5.8396 C.3 1 noname -0.0649 25 C17 0.2952 0.2502 5.5094 C.2 1 noname 0.0053 26 C18 0.6680 0.2348 6.8997 C.2 1 noname -0.0053 27 C19 1.1266 1.0478 4.6593 C.2 1 noname -0.0359 28 C20 1.9201 0.7810 7.2982 C.2 1 noname -0.0100 29 C21 2.2926 1.6762 5.1036 C.2 1 noname -0.0332 30 C22 -0.1457 -0.1734 8.0040 C.2 1 noname 0.1360 31 C23 2.7210 1.5026 6.4163 C.2 1 noname -0.0487 32 H1 -7.7088 -1.8481 5.1182 H 1 noname 0.0583 33 H2 -7.7536 0.3097 4.1098 H 1 noname 0.0318 34 H3 -4.9179 -1.6046 2.5585 H 1 noname 0.0486 35 H4 -4.8373 -3.0125 3.6004 H 1 noname 0.0486 36 H5 -7.5644 0.5319 1.6474 H 1 noname 0.0234 37 H6 -7.1310 -1.1901 1.5253 H 1 noname 0.0234 38 H7 -6.0400 -0.0545 2.3549 H 1 noname 0.0234 39 H8 -9.7472 -0.0914 2.6910 H 1 noname 0.0234 40 H9 -9.7779 -1.1219 4.1420 H 1 noname 0.0234 41 H10 -9.3138 -1.8135 2.5689 H 1 noname 0.0234 42 H11 -5.4837 1.5826 5.1304 H 1 noname 0.0361 43 H12 -4.2716 0.7588 4.3100 H 1 noname 0.0361 44 H13 -4.1490 1.3910 7.2777 H 1 noname 0.0268 45 H14 -2.8762 0.5683 6.3442 H 1 noname 0.0268 46 H15 -2.8963 -0.4024 2.1761 H 1 noname 0.0626 47 H16 -3.2731 -2.6882 5.7011 H 1 noname 0.0626 48 H17 -0.9140 0.5004 2.9730 H 1 noname 0.0629 49 H18 -1.2247 -1.8825 6.4563 H 1 noname 0.0629 50 H19 -2.4010 2.9931 6.5522 H 1 noname 0.0230 51 H20 -3.9651 3.3651 5.7885 H 1 noname 0.0230 52 H21 -2.6923 2.5425 4.8551 H 1 noname 0.0230 53 H22 -7.2142 -5.0626 3.9619 H 1 noname 0.2213 54 H23 0.9134 1.1962 3.6769 H 1 noname 0.0629 55 H24 2.2492 0.7146 8.2622 H 1 noname 0.0630 56 H25 2.8241 2.2720 4.4669 H 1 noname 0.0622 57 H26 3.5854 1.9329 6.7313 H 1 noname 0.0622 58 H27 -0.7767 -1.2805 10.7642 H 1 noname 0.2008 @BOND 1 1 15 1 2 1 53 1 3 2 14 2 4 3 15 2 5 9 4 1 6 4 11 1 7 4 14 1 8 5 7 1 9 5 30 2 10 6 8 2 11 6 30 1 12 7 8 1 13 7 58 1 14 9 10 1 15 9 15 1 16 9 32 1 17 10 12 1 18 10 13 1 19 10 33 1 20 11 16 1 21 11 34 1 22 11 35 1 23 12 36 1 24 12 37 1 25 12 38 1 26 13 39 1 27 13 40 1 28 13 41 1 29 14 17 1 30 16 19 2 31 16 20 1 32 17 18 1 33 17 42 1 34 17 43 1 35 18 24 1 36 18 44 1 37 18 45 1 38 19 22 1 39 19 46 1 40 20 23 2 41 20 47 1 42 21 22 2 43 21 23 1 44 21 25 1 45 22 48 1 46 23 49 1 47 24 50 1 48 24 51 1 49 24 52 1 50 25 26 1 51 25 27 2 52 26 28 2 53 26 30 1 54 27 29 1 55 27 54 1 56 28 31 1 57 28 55 1 58 29 31 2 59 29 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1