@MOLECULE 178334 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 6.8973 1.0542 -3.7721 O.2 1 noname -0.2883 2 C1 6.3043 2.1406 -3.9469 C.2 1 noname 0.0383 3 N1 6.8045 3.1836 -4.8715 N.3 1 noname -0.0608 4 C2 5.0571 2.4826 -3.2517 C.2 1 noname 0.0420 5 C3 6.0157 3.1979 -6.1227 C.3 1 noname 0.0353 6 C4 7.8857 4.0459 -4.5965 C.3 1 noname 0.0034 7 C5 3.8808 3.0449 -3.8339 C.2 1 noname 0.1075 8 C6 5.0706 2.1449 -1.8912 C.2 1 noname 0.0738 9 C7 4.6792 3.9560 -5.9320 C.3 1 noname 0.0843 10 C8 7.3668 5.3123 -3.9125 C.3 1 noname -0.0519 11 O2 3.7076 3.1616 -5.2065 O.3 1 noname -0.2253 12 N2 2.8344 3.3768 -2.9987 N.2 1 noname -0.2069 13 N3 3.9846 2.4584 -1.1610 N.2 1 noname -0.2357 14 C9 6.1657 1.5095 -1.3174 C.2 1 noname -0.0278 15 C10 4.1084 4.3355 -7.2998 C.3 1 noname -0.0342 16 C11 4.9819 5.1849 -5.0723 C.3 1 noname -0.0342 17 C12 2.8765 3.1020 -1.6504 C.2 1 noname 0.1040 18 C13 6.1520 1.1862 0.0344 C.2 1 noname -0.0201 19 C14 7.2744 1.1974 -2.0955 C.2 1 noname -0.0201 20 N4 1.8587 3.4416 -0.7811 N.3 1 noname -0.0527 21 C15 7.2471 0.5508 0.6081 C.2 1 noname -0.0253 22 C16 8.3695 0.5619 -1.5217 C.2 1 noname -0.0253 23 C17 1.1005 4.6901 -0.9597 C.3 1 noname 0.0325 24 C18 1.5968 2.5007 0.3163 C.3 1 noname 0.0325 25 C19 8.3558 0.2387 -0.1699 C.2 1 noname -0.0065 26 C20 0.4066 5.1460 0.3800 C.3 1 noname 0.0713 27 C21 0.9019 3.1992 1.5285 C.3 1 noname 0.0713 28 N5 9.4115 -0.3739 0.3832 N.3 1 noname -0.1350 29 O3 1.1805 4.6216 1.4882 O.3 1 noname -0.3721 30 C22 -0.9606 4.4695 0.6083 C.3 1 noname -0.0229 31 C23 -0.6253 3.1671 1.3676 C.3 1 noname -0.0229 32 C24 10.1743 -1.1916 -0.3551 C.2 1 noname 0.0383 33 O4 11.1591 -1.7630 0.1609 O.2 1 noname -0.2746 34 N6 9.8815 -1.3967 -1.6465 N.3 1 noname -0.0585 35 C25 10.6842 -2.2571 -2.4234 C.3 1 noname 0.0061 36 C26 10.1364 -2.3150 -3.8508 C.3 1 noname -0.0167 37 C27 11.0074 -3.2487 -4.6938 C.3 1 noname 0.0444 38 O5 10.4990 -3.3025 -6.0186 O.3 1 noname -0.3962 39 H1 6.6104 3.7667 -6.8375 H 1 noname 0.0465 40 H2 5.7696 2.1556 -6.3257 H 1 noname 0.0465 41 H3 8.5107 3.5069 -3.8844 H 1 noname 0.0433 42 H4 8.2865 4.3258 -5.5707 H 1 noname 0.0433 43 H5 7.4178 5.1879 -2.8308 H 1 noname 0.0243 44 H6 7.9800 6.1631 -4.2096 H 1 noname 0.0243 45 H7 6.3330 5.4882 -4.2096 H 1 noname 0.0243 46 H8 3.8747 3.4301 -7.8599 H 1 noname 0.0260 47 H9 3.2006 4.9234 -7.1643 H 1 noname 0.0260 48 H10 4.8433 4.9234 -7.8498 H 1 noname 0.0260 49 H11 4.9157 4.9161 -4.0181 H 1 noname 0.0260 50 H12 5.9871 5.5441 -5.2933 H 1 noname 0.0260 51 H13 4.2588 5.9699 -5.2933 H 1 noname 0.0260 52 H14 5.2826 1.4309 0.6445 H 1 noname 0.0630 53 H15 7.2852 1.4509 -3.1555 H 1 noname 0.0630 54 H16 7.2363 0.2973 1.6682 H 1 noname 0.0639 55 H17 9.2390 0.3172 -2.1319 H 1 noname 0.0639 56 H18 1.8481 5.4412 -1.2145 H 1 noname 0.0462 57 H19 0.3119 4.4430 -1.6705 H 1 noname 0.0462 58 H20 0.8903 1.7777 -0.0915 H 1 noname 0.0462 59 H21 2.5810 2.1722 0.6503 H 1 noname 0.0462 60 H22 0.3405 6.2340 0.3820 H 1 noname 0.0616 61 H23 1.2636 2.7471 2.4521 H 1 noname 0.0616 62 H24 9.6322 -0.2193 1.3566 H 1 noname 0.1384 63 H25 -1.5401 5.1062 1.2768 H 1 noname 0.0294 64 H26 -1.3630 4.1937 -0.3665 H 1 noname 0.0294 65 H27 -0.8734 2.3272 0.7186 H 1 noname 0.0294 66 H28 -1.0657 3.2360 2.3622 H 1 noname 0.0294 67 H29 9.0776 -0.9158 -2.0241 H 1 noname 0.1323 68 H30 11.6661 -1.7850 -2.4552 H 1 noname 0.0434 69 H31 10.5680 -3.2435 -1.9745 H 1 noname 0.0434 70 H32 9.1497 -2.7742 -3.7908 H 1 noname 0.0303 71 H33 10.2478 -1.3157 -4.2714 H 1 noname 0.0303 72 H34 11.9973 -2.8005 -4.7802 H 1 noname 0.0563 73 H35 10.8991 -4.2591 -4.2995 H 1 noname 0.0563 74 H36 10.3967 -4.2190 -6.2851 H 1 noname 0.2100 @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 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 1 41 36 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 10 43 1 48 10 44 1 49 10 45 1 50 15 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 16 51 1 56 18 52 1 57 19 53 1 58 21 54 1 59 22 55 1 60 23 56 1 61 23 57 1 62 24 58 1 63 24 59 1 64 26 60 1 65 27 61 1 66 28 62 1 67 30 63 1 68 30 64 1 69 31 65 1 70 31 66 1 71 34 67 1 72 35 68 1 73 35 69 1 74 36 70 1 75 36 71 1 76 37 72 1 77 37 73 1 78 38 74 1 @SUBSTRUCTURE 1 noname 1