@MOLECULE 50315210 80 87 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6934 3.2128 4.3844 O.2 1 noname -0.2544 2 C1 -0.6324 4.3867 4.8095 C.2 1 noname 0.1197 3 N1 -1.8388 4.8748 5.4019 N.3 1 noname -0.1327 4 N2 0.6314 5.0266 4.6260 N.3 1 noname -0.1234 5 C2 -3.0414 4.1767 5.2620 C.2 1 noname -0.0525 6 C3 1.5510 4.4412 3.7876 C.2 1 noname -0.0025 7 C4 -4.2051 4.6760 5.9518 C.2 1 noname -0.0357 8 C5 -3.1559 2.9997 4.4254 C.2 1 noname -0.0357 9 C6 1.2053 3.8234 2.5311 C.2 1 noname -0.0216 10 C7 2.8974 4.4736 4.2551 C.2 1 noname -0.0216 11 C8 -5.4612 4.0020 5.8216 C.2 1 noname -0.0584 12 C9 -4.4030 2.3513 4.2978 C.2 1 noname -0.0584 13 C10 2.2235 3.2276 1.7396 C.2 1 noname -0.0110 14 C11 3.9221 3.8799 3.4672 C.2 1 noname -0.0110 15 C12 -5.5683 2.8266 4.9906 C.2 1 noname -0.0308 16 C13 3.5827 3.2675 2.2090 C.2 1 noname -0.0178 17 N3 -6.7626 2.0935 4.8251 N.3 1 noname -0.1341 18 C14 4.6370 2.7170 1.4213 C.2 1 noname 0.0803 19 C15 -7.5218 1.5630 5.9500 C.3 1 noname 0.0159 20 C16 -7.3424 1.8863 3.4993 C.3 1 noname 0.0159 21 N4 5.9614 2.7968 1.7803 N.2 1 noname -0.2420 22 N5 4.3482 2.1428 0.2177 N.2 1 noname -0.2420 23 C17 -7.8544 0.0486 5.7623 C.3 1 noname 0.0112 24 C18 -7.4210 0.3660 3.1950 C.3 1 noname 0.0112 25 C19 6.9405 2.2862 0.9824 C.2 1 noname 0.0972 26 C20 5.3099 1.6362 -0.5877 C.2 1 noname 0.0972 27 N6 -7.3919 -0.4814 4.4310 N.3 1 noname -0.3037 28 N7 6.5826 1.6883 -0.1728 N.2 1 noname -0.2290 29 N8 8.2723 2.4928 1.1143 N.3 1 noname -0.0515 30 N9 5.0681 1.2321 -1.8509 N.3 1 noname -0.0515 31 C21 -8.0478 -1.7598 4.1609 C.3 1 noname -0.0132 32 C22 8.8259 3.7925 0.8664 C.3 1 noname 0.0433 33 C23 9.2569 1.4735 0.8753 C.3 1 noname 0.0328 34 C24 4.4693 2.0706 -2.8415 C.3 1 noname 0.0433 35 C25 5.6396 0.0768 -2.4697 C.3 1 noname 0.0328 36 C26 10.0275 4.1899 1.7462 C.3 1 noname 0.0633 37 C27 9.4894 3.5219 -0.4677 C.3 1 noname -0.0070 38 C28 10.3000 2.4427 0.2555 C.3 1 noname 0.0725 39 C29 5.5452 2.8856 -3.5881 C.3 1 noname 0.0633 40 C30 4.0653 1.1017 -3.9295 C.3 1 noname -0.0070 41 C31 5.5069 0.6077 -3.9185 C.3 1 noname 0.0725 42 O2 10.9750 3.1921 1.2917 O.3 1 noname -0.3750 43 O3 6.3111 1.7954 -4.1547 O.3 1 noname -0.3750 44 H1 -1.8417 5.7342 5.9326 H 1 noname 0.1385 45 H2 0.8743 5.8913 5.0880 H 1 noname 0.1385 46 H3 -4.1348 5.5675 6.5751 H 1 noname 0.0639 47 H4 -2.2968 2.5986 3.8877 H 1 noname 0.0639 48 H5 0.1738 3.8068 2.1794 H 1 noname 0.0639 49 H6 3.1410 4.9477 5.2059 H 1 noname 0.0639 50 H7 -6.3333 4.3826 6.3534 H 1 noname 0.0639 51 H8 -4.4669 1.4726 3.6561 H 1 noname 0.0639 52 H9 1.9676 2.7507 0.7935 H 1 noname 0.0630 53 H10 4.9525 3.8942 3.8224 H 1 noname 0.0630 54 H11 -6.8535 1.6485 6.8069 H 1 noname 0.0448 55 H12 -8.4645 2.1101 5.9374 H 1 noname 0.0448 56 H13 -8.3621 2.2663 3.5611 H 1 noname 0.0448 57 H14 -6.6370 2.3301 2.7967 H 1 noname 0.0448 58 H15 -7.2759 -0.4960 6.5085 H 1 noname 0.0443 59 H16 -8.9410 -0.0359 5.7468 H 1 noname 0.0443 60 H17 -8.3978 0.1873 2.7455 H 1 noname 0.0443 61 H18 -6.5140 0.1094 2.6477 H 1 noname 0.0443 62 H19 -8.2975 -2.2464 5.1037 H 1 noname 0.0394 63 H20 -8.9593 -1.5868 3.5888 H 1 noname 0.0394 64 H21 -7.3757 -2.3994 3.5888 H 1 noname 0.0394 65 H22 8.0190 4.5141 0.9934 H 1 noname 0.0497 66 H23 9.6076 1.0916 1.8341 H 1 noname 0.0462 67 H24 8.8747 0.7852 0.1214 H 1 noname 0.0462 68 H25 3.7082 2.6650 -2.3361 H 1 noname 0.0497 69 H26 6.6882 0.0086 -2.1800 H 1 noname 0.0462 70 H27 4.9734 -0.7708 -2.3085 H 1 noname 0.0462 71 H28 10.3967 5.1705 1.4459 H 1 noname 0.0583 72 H29 9.8004 3.9903 2.7934 H 1 noname 0.0583 73 H30 8.7863 3.0842 -1.1763 H 1 noname 0.0310 74 H31 10.1201 4.3575 -0.7712 H 1 noname 0.0310 75 H32 11.0420 1.9016 -0.3316 H 1 noname 0.0617 76 H33 5.0860 3.4375 -4.4083 H 1 noname 0.0583 77 H34 6.1787 3.4050 -2.8690 H 1 noname 0.0583 78 H35 3.3832 0.3425 -3.5469 H 1 noname 0.0310 79 H36 3.8330 1.6257 -4.8566 H 1 noname 0.0310 80 H37 5.8232 -0.1139 -4.6717 H 1 noname 0.0617 @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 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 32 29 1 36 29 33 1 37 34 30 1 38 30 35 1 39 32 36 1 40 32 37 1 41 38 33 1 42 34 39 1 43 34 40 1 44 41 35 1 45 36 42 1 46 37 38 1 47 38 42 1 48 39 43 1 49 40 41 1 50 41 43 1 51 3 44 1 52 4 45 1 53 7 46 1 54 8 47 1 55 9 48 1 56 10 49 1 57 11 50 1 58 12 51 1 59 13 52 1 60 14 53 1 61 19 54 1 62 19 55 1 63 20 56 1 64 20 57 1 65 23 58 1 66 23 59 1 67 24 60 1 68 24 61 1 69 31 62 1 70 31 63 1 71 31 64 1 72 32 65 1 73 33 66 1 74 33 67 1 75 34 68 1 76 35 69 1 77 35 70 1 78 36 71 1 79 36 72 1 80 37 73 1 81 37 74 1 82 38 75 1 83 39 76 1 84 39 77 1 85 40 78 1 86 40 79 1 87 41 80 1 @SUBSTRUCTURE 1 noname 1