@MOLECULE 115925 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 2.5933 -0.4839 6.0578 O.2 1 noname -0.2920 2 C1 2.2555 0.2657 5.1163 C.2 1 noname 0.0271 3 N1 2.8117 1.6453 4.9607 N.3 1 noname -0.0639 4 C2 1.2902 -0.1525 4.0968 C.2 1 noname 0.0246 5 C3 3.6223 1.9234 6.1749 C.3 1 noname 0.0190 6 C4 1.9242 2.7527 4.4011 C.3 1 noname 0.0190 7 C5 1.7337 -0.5484 2.7966 C.2 1 noname 0.0466 8 C6 -0.0723 -0.0349 4.4888 C.2 1 noname -0.0019 9 C7 2.9310 2.8740 7.2083 C.3 1 noname 0.0119 10 C8 1.3970 3.7948 5.4408 C.3 1 noname 0.0119 11 O2 3.0470 -0.6600 2.5045 O.3 1 noname -0.2683 12 C9 0.7353 -0.8188 1.8275 C.2 1 noname 0.0106 13 C10 -1.0505 -0.3042 3.5073 C.2 1 noname -0.0298 14 N2 1.5287 3.2444 6.8290 N.3 1 noname -0.2964 15 C11 3.4836 -1.9818 2.7845 C.3 1 noname 0.0423 16 C12 -0.6563 -0.6894 2.1761 C.2 1 noname -0.0054 17 C13 0.9674 4.2147 7.8244 C.3 1 noname 0.0235 18 C14 -1.6946 -0.9313 1.2001 C.2 1 noname 0.0476 19 C15 0.5908 3.7054 9.1626 C.2 1 noname -0.0487 20 N3 -2.8679 -0.2286 1.3977 N.2 1 noname -0.2225 21 C16 -1.6348 -1.8304 0.0710 C.2 1 noname 0.0404 22 C17 0.2491 4.6351 10.2103 C.2 1 noname -0.0531 23 C18 0.6399 2.3004 9.4352 C.2 1 noname -0.0531 24 C19 -3.9730 -0.3692 0.6191 C.2 1 noname 0.0454 25 C20 -0.6248 -2.5691 -0.3093 C.1 1 noname -0.0101 26 C21 -2.7987 -1.9678 -0.7280 C.2 1 noname 0.0369 27 C22 0.0146 4.1743 11.5436 C.2 1 noname -0.0595 28 C23 0.4052 1.8274 10.7626 C.2 1 noname -0.0595 29 N4 -3.9127 -1.2477 -0.4240 N.2 1 noname -0.2311 30 C24 0.2817 -3.2579 -0.6912 C.1 1 noname -0.0269 31 C25 -2.8016 -2.8770 -1.8703 C.3 1 noname 0.0467 32 C26 0.1041 2.7677 11.8068 C.2 1 noname -0.0613 33 C27 1.2678 -4.0152 -1.1185 C.2 1 noname -0.0258 34 C28 -3.8837 -3.9405 -1.6731 C.3 1 noname -0.0597 35 C29 2.5642 -3.8924 -0.5413 C.2 1 noname 0.0129 36 C30 1.1014 -4.9856 -2.1577 C.2 1 noname -0.0243 37 N5 3.5820 -4.7094 -1.0080 N.2 1 noname -0.2633 38 C31 2.1585 -5.8281 -2.6363 C.2 1 noname -0.0315 39 C32 3.4245 -5.6456 -2.0069 C.2 1 noname 0.0173 40 N6 4.4702 -6.3908 -2.3899 N.3 1 noname -0.1209 41 H1 3.7306 0.9549 6.6632 H 1 noname 0.0449 42 H2 4.5029 2.4490 5.8055 H 1 noname 0.0449 43 H3 2.5672 3.3100 3.7198 H 1 noname 0.0449 44 H4 1.0417 2.2389 4.0198 H 1 noname 0.0449 45 H5 -0.3558 0.2505 5.5019 H 1 noname 0.0631 46 H6 2.8353 2.3118 8.1373 H 1 noname 0.0444 47 H7 3.4867 3.8116 7.1935 H 1 noname 0.0444 48 H8 2.0577 4.6607 5.3983 H 1 noname 0.0444 49 H9 0.3278 3.9162 5.2673 H 1 noname 0.0444 50 H10 1.0347 -1.1232 0.8246 H 1 noname 0.0657 51 H11 -2.1033 -0.2152 3.7755 H 1 noname 0.0629 52 H12 3.5318 -2.1276 3.8636 H 1 noname 0.0535 53 H13 2.7820 -2.6954 2.3524 H 1 noname 0.0535 54 H14 4.4722 -2.1371 2.3524 H 1 noname 0.0535 55 H15 1.7730 4.9233 8.0167 H 1 noname 0.0481 56 H16 0.0303 4.5602 7.3880 H 1 noname 0.0481 57 H17 0.1669 5.6998 9.9917 H 1 noname 0.0626 58 H18 0.8554 1.5928 8.6346 H 1 noname 0.0626 59 H19 -4.8774 0.2035 0.8244 H 1 noname 0.1061 60 H20 -0.2265 4.8782 12.3401 H 1 noname 0.0622 61 H21 0.4555 0.7598 10.9764 H 1 noname 0.0622 62 H22 -3.0860 -2.2739 -2.7326 H 1 noname 0.0329 63 H23 -1.8361 -3.3826 -1.8535 H 1 noname 0.0329 64 H24 -0.0603 2.4057 12.8217 H 1 noname 0.0622 65 H25 -4.0461 -4.1001 -0.6071 H 1 noname 0.0234 66 H26 -4.8117 -3.6047 -2.1357 H 1 noname 0.0234 67 H27 -3.5641 -4.8742 -2.1357 H 1 noname 0.0234 68 H28 2.7764 -3.1770 0.2532 H 1 noname 0.0853 69 H29 0.1150 -5.0888 -2.6098 H 1 noname 0.0637 70 H30 2.0090 -6.5613 -3.4289 H 1 noname 0.0656 71 H31 4.3568 -7.3840 -2.5342 H 1 noname 0.1257 72 H32 5.3719 -5.9593 -2.5342 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 1 29 23 28 2 30 24 29 2 31 25 30 3 32 26 31 1 33 26 29 1 34 27 32 2 35 28 32 1 36 30 33 1 37 31 34 1 38 33 35 2 39 33 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 5 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 10 48 1 53 10 49 1 54 12 50 1 55 13 51 1 56 15 52 1 57 15 53 1 58 15 54 1 59 17 55 1 60 17 56 1 61 22 57 1 62 23 58 1 63 24 59 1 64 27 60 1 65 28 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 34 65 1 70 34 66 1 71 34 67 1 72 35 68 1 73 36 69 1 74 38 70 1 75 40 71 1 76 40 72 1 @SUBSTRUCTURE 1 noname 1