@MOLECULE 222632 74 79 1 SMALL USER_CHARGES @ATOM 1 S1 0.2671 1.7405 -0.9927 S.3 1 noname -0.0967 2 C1 1.3661 1.3632 0.2890 C.2 1 noname 0.0178 3 C2 -1.2222 0.7447 -0.8187 C.3 1 noname -0.0134 4 C3 2.3264 0.3362 0.1387 C.2 1 noname 0.0601 5 C4 1.3238 2.0793 1.5176 C.2 1 noname 0.0460 6 N1 3.1570 0.0433 1.1658 N.2 1 noname -0.2364 7 N2 2.5190 -0.3196 -1.0315 N.3 1 noname -0.0865 8 N3 2.2286 1.6892 2.4689 N.2 1 noname -0.2485 9 C5 0.4152 3.1810 1.7989 C.2 1 noname -0.0084 10 C6 3.1516 0.6957 2.3578 C.2 1 noname 0.0662 11 C7 1.7172 -1.4898 -1.3569 C.3 1 noname 0.0282 12 C8 3.6587 0.1122 -1.8206 C.3 1 noname 0.0282 13 C9 0.5112 3.8579 3.0735 C.2 1 noname 0.0029 14 C10 -0.5684 3.6063 0.8259 C.2 1 noname 0.0029 15 C11 4.0439 0.3596 3.3965 C.2 1 noname -0.0182 16 C12 2.5834 -2.5957 -2.0386 C.3 1 noname 0.0599 17 C13 4.5728 -1.1157 -2.1311 C.3 1 noname 0.0599 18 C14 -0.3694 4.9393 3.3580 C.2 1 noname 0.0063 19 C15 -1.4353 4.6905 1.1376 C.2 1 noname 0.0063 20 C16 3.9716 1.0932 4.6237 C.2 1 noname -0.0126 21 C17 4.9703 -0.7210 3.1873 C.2 1 noname -0.0126 22 O1 3.9919 -2.3972 -1.7206 O.3 1 noname -0.3786 23 N4 -1.2777 5.2791 2.3753 N.2 1 noname -0.2428 24 C18 4.8294 0.7081 5.6750 C.2 1 noname -0.0220 25 C19 5.8331 -1.1058 4.2316 C.2 1 noname -0.0220 26 C20 5.7413 -0.3875 5.4521 C.2 1 noname -0.0041 27 N5 6.6301 -0.8553 6.3546 N.3 1 noname -0.1236 28 C21 7.2446 0.0831 7.1674 C.2 1 noname 0.1200 29 O2 7.0876 1.2830 6.8540 O.2 1 noname -0.2544 30 N6 8.0115 -0.1673 8.2863 N.3 1 noname -0.1270 31 C22 8.3957 0.8876 9.0793 C.2 1 noname -0.0201 32 C23 9.1784 0.4353 10.1725 C.2 1 noname -0.0259 33 C24 8.0482 2.2702 8.8795 C.2 1 noname -0.0259 34 C25 9.6218 1.3952 11.1240 C.2 1 noname -0.0258 35 C26 8.4702 3.2192 9.8367 C.2 1 noname -0.0258 36 C27 9.2582 2.7933 10.9779 C.2 1 noname -0.0191 37 N7 9.7036 3.7619 11.9060 N.3 1 noname -0.1263 38 C28 8.7691 4.6992 12.5707 C.2 1 noname 0.1469 39 C29 11.1286 3.8012 12.2349 C.3 1 noname 0.0345 40 O3 7.5410 4.4754 12.6362 O.2 1 noname -0.2649 41 C30 9.4087 5.9804 13.1831 C.3 1 noname 0.1208 42 C31 11.6738 5.2516 12.2245 C.3 1 noname 0.0610 43 O4 10.7995 6.2414 12.8196 O.3 1 noname -0.3707 44 H1 -1.4402 0.5989 0.2393 H 1 noname 0.0347 45 H2 -2.0588 1.2559 -1.2950 H 1 noname 0.0347 46 H3 -1.0694 -0.2237 -1.2950 H 1 noname 0.0347 47 H4 1.3797 -1.8793 -0.3965 H 1 noname 0.0459 48 H5 0.9896 -1.1412 -2.0898 H 1 noname 0.0459 49 H6 3.2422 0.4693 -2.7625 H 1 noname 0.0459 50 H7 4.2162 0.7937 -1.1781 H 1 noname 0.0459 51 H8 1.2461 3.5535 3.8187 H 1 noname 0.0645 52 H9 -0.6561 3.1105 -0.1408 H 1 noname 0.0645 53 H10 2.3169 -3.5524 -1.5893 H 1 noname 0.0580 54 H11 2.5082 -2.4606 -3.1176 H 1 noname 0.0580 55 H12 4.6577 -1.1858 -3.2155 H 1 noname 0.0580 56 H13 5.4691 -1.0105 -1.5199 H 1 noname 0.0580 57 H14 -0.3489 5.4898 4.2985 H 1 noname 0.0839 58 H15 -2.1965 5.0586 0.4497 H 1 noname 0.0839 59 H16 3.2798 1.9253 4.7546 H 1 noname 0.0630 60 H17 5.0185 -1.2495 2.2352 H 1 noname 0.0630 61 H18 4.7889 1.2386 6.6263 H 1 noname 0.0639 62 H19 6.5411 -1.9242 4.1009 H 1 noname 0.0639 63 H20 6.8232 -1.8447 6.4178 H 1 noname 0.1385 64 H21 8.2879 -1.1099 8.5215 H 1 noname 0.1385 65 H22 9.4318 -0.6195 10.2783 H 1 noname 0.0639 66 H23 7.4720 2.5949 8.0131 H 1 noname 0.0639 67 H24 10.2365 1.0615 11.9600 H 1 noname 0.0640 68 H25 8.1920 4.2638 9.6969 H 1 noname 0.0640 69 H26 11.1975 3.4348 13.2591 H 1 noname 0.0463 70 H27 11.6247 3.2612 11.4284 H 1 noname 0.0463 71 H28 8.8638 6.8290 12.7695 H 1 noname 0.0664 72 H29 9.4417 5.8273 14.2617 H 1 noname 0.0664 73 H30 12.5598 5.2609 12.8593 H 1 noname 0.0580 74 H31 11.7485 5.5539 11.1800 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 12 1 12 8 10 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 1 19 14 19 2 20 15 20 2 21 15 21 1 22 16 22 1 23 17 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 21 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 37 38 1 43 37 39 1 44 38 40 2 45 38 41 1 46 39 42 1 47 41 43 1 48 42 43 1 49 3 44 1 50 3 45 1 51 3 46 1 52 11 47 1 53 11 48 1 54 12 49 1 55 12 50 1 56 13 51 1 57 14 52 1 58 16 53 1 59 16 54 1 60 17 55 1 61 17 56 1 62 18 57 1 63 19 58 1 64 20 59 1 65 21 60 1 66 24 61 1 67 25 62 1 68 27 63 1 69 30 64 1 70 32 65 1 71 33 66 1 72 34 67 1 73 35 68 1 74 39 69 1 75 39 70 1 76 41 71 1 77 41 72 1 78 42 73 1 79 42 74 1 @SUBSTRUCTURE 1 noname 1