@MOLECULE 245505 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 1.7491 -1.0161 -4.2212 O.2 1 noname -0.2510 2 C1 0.9165 -0.2708 -3.6609 C.2 1 noname 0.1303 3 N1 0.8660 -0.0423 -2.3199 N.3 1 noname -0.1045 4 N2 -0.0469 0.4108 -4.3019 N.3 1 noname -0.1055 5 C2 -0.1437 0.8409 -2.1182 C.2 1 noname 0.0296 6 C3 1.6838 -0.6407 -1.2778 C.3 1 noname 0.0285 7 C4 -0.7265 1.0814 -3.3638 C.2 1 noname 0.0324 8 C5 -0.2938 0.4186 -5.6901 C.3 1 noname 0.0008 9 C6 -0.6529 1.4948 -0.9707 C.2 1 noname 0.0152 10 C7 3.1079 -1.1452 -1.5806 C.3 1 noname -0.0099 11 C8 1.2579 -2.0600 -0.8623 C.3 1 noname -0.0099 12 C9 -1.8591 1.9063 -3.5280 C.2 1 noname 0.0271 13 C10 -1.8221 2.3196 -1.1494 C.2 1 noname 0.0415 14 C11 -0.0651 1.4188 0.3172 C.2 1 noname -0.0108 15 C12 2.6337 -2.5732 -1.2947 C.3 1 noname 0.0603 16 N3 -2.3573 2.4744 -2.3949 N.2 1 noname -0.2398 17 C13 -2.4435 3.0173 -0.0844 C.2 1 noname -0.0078 18 C14 -0.6164 2.1412 1.4261 C.2 1 noname -0.0326 19 O2 2.5741 -3.3744 -2.4678 O.3 1 noname -0.3812 20 C15 -1.8130 2.9053 1.1847 C.2 1 noname -0.0274 21 C16 0.0356 2.1106 2.7344 C.2 1 noname -0.0208 22 C17 2.1286 -4.6791 -2.1278 C.3 1 noname 0.0359 23 C18 -0.4966 2.8365 3.8511 C.2 1 noname 0.0165 24 C19 1.2528 1.3697 2.9598 C.2 1 noname -0.0199 25 N4 0.1522 2.7824 5.0555 N.2 1 noname -0.2232 26 C20 1.9366 1.3164 4.1956 C.2 1 noname 0.0074 27 C21 1.2969 2.0529 5.2287 C.2 1 noname 0.0575 28 O3 1.8469 2.0492 6.4633 O.3 1 noname -0.2422 29 C22 1.2198 0.9931 7.1730 C.3 1 noname 0.0563 30 C23 2.0470 0.8898 8.4348 C.3 1 noname -0.0161 31 C24 1.4627 -0.1883 9.3650 C.3 1 noname 0.0004 32 N5 1.9797 -0.0731 10.7095 N.3 1 noname -0.3031 33 C25 1.7161 -1.3293 11.4737 C.3 1 noname -0.0018 34 C26 1.6199 1.2490 11.3286 C.3 1 noname -0.0018 35 C27 1.4923 -1.0924 13.0081 C.3 1 noname -0.0403 36 C28 0.3531 1.1822 12.2112 C.3 1 noname -0.0403 37 C29 0.5326 0.1144 13.3171 C.3 1 noname -0.0509 38 H1 1.5629 0.2463 -0.6559 H 1 noname 0.0478 39 H2 -0.3584 -0.6071 -6.0534 H 1 noname 0.0404 40 H3 -1.2331 0.9344 -5.8892 H 1 noname 0.0404 41 H4 0.5193 0.9344 -6.2009 H 1 noname 0.0404 42 H5 3.3494 -1.0209 -2.6363 H 1 noname 0.0309 43 H6 3.8107 -0.8101 -0.8177 H 1 noname 0.0309 44 H7 1.1405 -2.1304 0.2190 H 1 noname 0.0309 45 H8 0.4777 -2.4410 -1.5212 H 1 noname 0.0309 46 H9 -2.3306 2.0973 -4.4920 H 1 noname 0.0857 47 H10 0.8202 0.7983 0.4563 H 1 noname 0.0636 48 H11 3.2123 -3.2596 -0.6766 H 1 noname 0.0603 49 H12 -3.3503 3.6039 -0.2323 H 1 noname 0.0645 50 H13 -2.2726 3.4348 2.0193 H 1 noname 0.0629 51 H14 2.0941 -4.7801 -1.0430 H 1 noname 0.0529 52 H15 1.1326 -4.8418 -2.5397 H 1 noname 0.0529 53 H16 2.8171 -5.4170 -2.5397 H 1 noname 0.0529 54 H17 -1.4044 3.4361 3.7837 H 1 noname 0.0846 55 H18 1.6888 0.8076 2.1339 H 1 noname 0.0631 56 H19 2.8647 0.7626 4.3378 H 1 noname 0.0667 57 H20 0.2164 1.3312 7.4320 H 1 noname 0.0573 58 H21 1.3541 0.0858 6.5841 H 1 noname 0.0573 59 H22 3.0334 0.5430 8.1269 H 1 noname 0.0303 60 H23 1.9412 1.8447 8.9496 H 1 noname 0.0303 61 H24 0.3932 0.0023 9.4542 H 1 noname 0.0431 62 H25 1.8159 -1.1551 9.0063 H 1 noname 0.0431 63 H26 0.7771 -1.7110 11.0729 H 1 noname 0.0430 64 H27 2.6294 -1.9161 11.3748 H 1 noname 0.0430 65 H28 2.4481 1.4935 11.9938 H 1 noname 0.0430 66 H29 1.3803 1.9059 10.4925 H 1 noname 0.0430 67 H30 0.9836 -1.9830 13.3769 H 1 noname 0.0279 68 H31 2.4654 -0.8137 13.4125 H 1 noname 0.0279 69 H32 0.2734 2.1450 12.7159 H 1 noname 0.0279 70 H33 -0.4564 0.8347 11.5692 H 1 noname 0.0279 71 H34 -0.4566 -0.3267 13.4396 H 1 noname 0.0267 72 H35 0.9973 0.6489 14.1456 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 15 10 1 16 11 15 1 17 12 16 2 18 13 17 2 19 13 16 1 20 14 18 1 21 15 19 1 22 17 20 1 23 18 21 1 24 18 20 2 25 19 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 6 38 1 44 8 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 14 47 1 53 15 48 1 54 17 49 1 55 20 50 1 56 22 51 1 57 22 52 1 58 22 53 1 59 23 54 1 60 24 55 1 61 26 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 @SUBSTRUCTURE 1 noname 1