@MOLECULE 50349629 76 79 1 SMALL USER_CHARGES @ATOM 1 O1 -8.2859 -2.0915 2.7129 O.2 1 noname -0.2544 2 C1 -8.1092 -3.2925 3.0110 C.2 1 noname 0.1202 3 N1 -7.1499 -4.0005 2.3994 N.3 1 noname -0.1234 4 N2 -8.8790 -3.8719 3.9423 N.3 1 noname -0.1233 5 C2 -6.3801 -3.4211 1.4682 C.2 1 noname -0.0020 6 C3 -9.8383 -3.1639 4.5539 C.2 1 noname -0.0053 7 C4 -6.9330 -2.3584 0.6818 C.2 1 noname -0.0215 8 C5 -5.0393 -3.8874 1.2982 C.2 1 noname -0.0215 9 C6 -10.6369 -3.7649 5.5199 C.2 1 noname -0.0198 10 C7 -10.0348 -1.8284 4.2223 C.2 1 noname -0.0198 11 C8 -6.1016 -1.7508 -0.3044 C.2 1 noname -0.0104 12 C9 -4.2159 -3.2701 0.3058 C.2 1 noname -0.0104 13 C10 -11.6320 -3.0304 6.1543 C.2 1 noname -0.0099 14 C11 -11.0299 -1.0939 4.8567 C.2 1 noname -0.0099 15 C12 -4.7272 -2.2046 -0.4975 C.2 1 noname -0.0177 16 C13 -11.8285 -1.6949 5.8227 C.2 1 noname -0.0110 17 C14 -3.8494 -1.6178 -1.4680 C.2 1 noname 0.0920 18 C15 -12.8236 -0.9605 6.4571 C.2 1 noname 0.0106 19 N3 -2.5548 -1.9673 -1.7726 N.2 1 noname -0.2025 20 N4 -4.3788 -0.5985 -2.1778 N.2 1 noname -0.2210 21 O2 -13.0003 0.2405 6.1590 O.2 1 noname -0.2964 22 N5 -13.5934 -1.5399 7.3884 N.3 1 noname -0.0772 23 C16 -1.8249 -1.3416 -2.7443 C.2 1 noname 0.1324 24 C17 -3.7113 0.0457 -3.1640 C.2 1 noname 0.1089 25 C18 -14.6028 -0.7949 8.0319 C.3 1 noname 0.0158 26 O3 -0.5546 -1.7154 -3.0074 O.3 1 noname -0.2021 27 N6 -2.4181 -0.3263 -3.4423 N.2 1 noname -0.1893 28 N7 -4.4030 1.0191 -3.7906 N.3 1 noname -0.0525 29 C19 -15.3286 -1.6857 9.0421 C.3 1 noname 0.0106 30 C20 0.3373 -0.9647 -2.1966 C.3 1 noname 0.0619 31 C21 -3.8938 2.3657 -3.8303 C.3 1 noname 0.0296 32 C22 -5.7603 0.7694 -4.2182 C.3 1 noname 0.0296 33 N8 -16.3753 -0.9132 9.7094 N.3 1 noname -0.3080 34 C23 1.7769 -1.3883 -2.4948 C.3 1 noname -0.0383 35 C24 0.1709 0.5256 -2.5002 C.3 1 noname -0.0383 36 C25 -4.9889 3.4833 -3.5750 C.3 1 noname 0.0600 37 C26 -6.7377 1.6280 -3.3412 C.3 1 noname 0.0600 38 C27 -17.0688 -1.7644 10.6748 C.3 1 noname -0.0136 39 C28 -15.7736 0.2230 10.4055 C.3 1 noname -0.0136 40 O4 -6.2950 3.0113 -3.0867 O.3 1 noname -0.3786 41 H1 -7.0071 -4.9709 2.6403 H 1 noname 0.1385 42 H2 -8.7362 -4.8423 4.1832 H 1 noname 0.1385 43 H3 -7.9588 -2.0210 0.8300 H 1 noname 0.0639 44 H4 -4.6520 -4.6990 1.9141 H 1 noname 0.0639 45 H5 -10.4828 -4.8122 5.7799 H 1 noname 0.0639 46 H6 -9.4086 -1.3570 3.4648 H 1 noname 0.0639 47 H7 -6.5150 -0.9429 -0.9081 H 1 noname 0.0630 48 H8 -3.1917 -3.6139 0.1608 H 1 noname 0.0630 49 H9 -12.2582 -3.5018 6.9118 H 1 noname 0.0631 50 H10 -11.1840 -0.0466 4.5967 H 1 noname 0.0631 51 H11 -13.4176 -2.5118 7.5995 H 1 noname 0.1313 52 H12 -14.0783 -0.0141 8.5827 H 1 noname 0.0446 53 H13 -15.3091 -0.5270 7.2461 H 1 noname 0.0446 54 H14 -15.8428 -2.4667 8.4820 H 1 noname 0.0443 55 H15 -14.6121 -1.9537 9.8186 H 1 noname 0.0443 56 H16 0.0596 -1.1948 -1.1680 H 1 noname 0.0603 57 H17 -3.1870 2.4022 -3.0013 H 1 noname 0.0459 58 H18 -3.5389 2.4806 -4.8545 H 1 noname 0.0459 59 H19 -5.8132 1.1332 -5.2443 H 1 noname 0.0459 60 H20 -5.9436 -0.2833 -4.0031 H 1 noname 0.0459 61 H21 2.3109 -1.5454 -1.5576 H 1 noname 0.0257 62 H22 1.7715 -2.3144 -3.0696 H 1 noname 0.0257 63 H23 2.2739 -0.6069 -3.0696 H 1 noname 0.0257 64 H24 0.1087 1.0822 -1.5650 H 1 noname 0.0257 65 H25 1.0272 0.8769 -3.0759 H 1 noname 0.0257 66 H26 -0.7418 0.6794 -3.0759 H 1 noname 0.0257 67 H27 -4.6179 4.1087 -2.7630 H 1 noname 0.0580 68 H28 -5.2181 3.9272 -4.5438 H 1 noname 0.0580 69 H29 -7.6584 1.7400 -3.9138 H 1 noname 0.0580 70 H30 -6.7626 1.1665 -2.3540 H 1 noname 0.0580 71 H31 -16.8126 -1.4500 11.6865 H 1 noname 0.0394 72 H32 -18.1454 -1.6768 10.5287 H 1 noname 0.0394 73 H33 -16.7655 -2.8012 10.5287 H 1 noname 0.0394 74 H34 -15.8531 0.0729 11.4822 H 1 noname 0.0394 75 H35 -14.7231 0.3050 10.1267 H 1 noname 0.0394 76 H36 -16.2961 1.1380 10.1267 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 26 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 33 39 1 42 36 40 1 43 37 40 1 44 3 41 1 45 4 42 1 46 7 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 12 48 1 52 13 49 1 53 14 50 1 54 22 51 1 55 25 52 1 56 25 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 31 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 34 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 35 65 1 69 35 66 1 70 36 67 1 71 36 68 1 72 37 69 1 73 37 70 1 74 38 71 1 75 38 72 1 76 38 73 1 77 39 74 1 78 39 75 1 79 39 76 1 @SUBSTRUCTURE 1 noname 1