@MOLECULE 50315209 86 93 1 SMALL USER_CHARGES @ATOM 1 O1 1.5368 9.1340 -7.7621 O.2 1 noname -0.2544 2 C1 0.3164 9.0132 -8.0036 C.2 1 noname 0.1197 3 N1 -0.1729 9.6127 -9.1421 N.3 1 noname -0.1327 4 N2 -0.4596 8.2747 -7.0936 N.3 1 noname -0.1234 5 C2 0.6453 10.1243 -10.0776 C.2 1 noname -0.0525 6 C3 0.2164 7.5180 -6.1815 C.2 1 noname -0.0025 7 C4 -0.1184 10.9106 -10.9777 C.2 1 noname -0.0357 8 C5 2.0732 9.9544 -10.1886 C.2 1 noname -0.0357 9 C6 1.4503 6.8127 -6.4745 C.2 1 noname -0.0216 10 C7 -0.3864 7.5291 -4.8930 C.2 1 noname -0.0216 11 C8 0.5602 11.5708 -12.0246 C.2 1 noname -0.0584 12 C9 2.7511 10.6137 -11.2397 C.2 1 noname -0.0584 13 C10 2.1099 6.1374 -5.4312 C.2 1 noname -0.0110 14 C11 0.2786 6.8404 -3.8545 C.2 1 noname -0.0110 15 C12 1.9955 11.4311 -12.1658 C.2 1 noname -0.0308 16 C13 1.5173 6.1569 -4.1259 C.2 1 noname -0.0178 17 N3 2.6577 12.1006 -13.2120 N.3 1 noname -0.1341 18 C14 2.1748 5.4650 -3.0741 C.2 1 noname 0.0802 19 C15 3.7654 13.0264 -12.9742 C.3 1 noname 0.0159 20 C16 2.2482 11.9083 -14.5978 C.3 1 noname 0.0159 21 N4 1.6279 5.4544 -1.8233 N.2 1 noname -0.2426 22 N5 3.3619 4.8008 -3.2552 N.2 1 noname -0.2426 23 C17 3.6907 14.3461 -13.8171 C.3 1 noname 0.0112 24 C18 1.7919 13.2553 -15.2439 C.3 1 noname 0.0112 25 C19 2.2232 4.8313 -0.7813 C.2 1 noname 0.0970 26 C20 3.9868 4.1422 -2.2414 C.2 1 noname 0.0970 27 N6 2.4250 14.4812 -14.6346 N.3 1 noname -0.3037 28 N7 3.3869 4.2005 -1.0353 N.2 1 noname -0.2296 29 N8 1.7552 4.8370 0.4970 N.3 1 noname -0.0534 30 N9 5.1658 3.4421 -2.3300 N.3 1 noname -0.0534 31 C21 2.6194 15.4949 -15.6700 C.3 1 noname -0.0132 32 C22 1.1935 6.0841 1.0197 C.3 1 noname 0.0325 33 C23 1.9667 3.6237 1.3011 C.3 1 noname 0.0325 34 C24 6.2796 3.9745 -3.1144 C.3 1 noname 0.0325 35 C25 5.3546 2.2659 -1.4635 C.3 1 noname 0.0325 36 C26 1.2807 6.1319 2.5867 C.3 1 noname 0.0713 37 C27 2.0034 3.9475 2.8307 C.3 1 noname 0.0713 38 C28 7.6275 3.8419 -2.2937 C.3 1 noname 0.0713 39 C29 6.7578 2.3423 -0.7555 C.3 1 noname 0.0713 40 O2 2.4066 5.3271 3.0228 O.3 1 noname -0.3721 41 C30 0.0943 5.3981 3.2399 C.3 1 noname -0.0229 42 C31 0.5833 3.9438 3.4166 C.3 1 noname -0.0229 43 O3 7.7388 2.4785 -1.8095 O.3 1 noname -0.3721 44 C32 7.6378 4.6110 -0.9543 C.3 1 noname -0.0229 45 C33 7.0020 3.6315 0.0634 C.3 1 noname -0.0229 46 H1 -1.1688 9.6797 -9.2968 H 1 noname 0.1385 47 H2 -1.4695 8.2875 -7.0951 H 1 noname 0.1385 48 H3 -1.1988 11.0050 -10.8679 H 1 noname 0.0639 49 H4 2.6330 9.3358 -9.4872 H 1 noname 0.0639 50 H5 1.8805 6.7901 -7.4757 H 1 noname 0.0639 51 H6 -1.3268 8.0482 -4.7076 H 1 noname 0.0639 52 H7 -0.0184 12.1824 -12.7169 H 1 noname 0.0639 53 H8 3.8305 10.4946 -11.3337 H 1 noname 0.0639 54 H9 3.0475 5.6172 -5.6274 H 1 noname 0.0630 55 H10 -0.1588 6.8363 -2.8561 H 1 noname 0.0630 56 H11 3.6625 13.3093 -11.9266 H 1 noname 0.0448 57 H12 4.6496 12.4831 -13.3077 H 1 noname 0.0448 58 H13 3.1483 11.5808 -15.1181 H 1 noname 0.0448 59 H14 1.3780 11.2538 -14.5496 H 1 noname 0.0448 60 H15 3.6568 15.1684 -13.1023 H 1 noname 0.0443 61 H16 4.4973 14.2925 -14.5482 H 1 noname 0.0443 62 H17 2.1445 13.2373 -16.2751 H 1 noname 0.0443 63 H18 0.7268 13.3525 -15.0337 H 1 noname 0.0443 64 H19 2.7993 15.0063 -16.6276 H 1 noname 0.0394 65 H20 1.7273 16.1171 -15.7414 H 1 noname 0.0394 66 H21 3.4767 16.1171 -15.4129 H 1 noname 0.0394 67 H22 1.8369 6.8723 0.6286 H 1 noname 0.0462 68 H23 0.1382 6.0571 0.7480 H 1 noname 0.0462 69 H24 1.0888 3.0036 1.1196 H 1 noname 0.0462 70 H25 2.9562 3.2631 1.0199 H 1 noname 0.0462 71 H26 6.3511 3.3270 -3.9883 H 1 noname 0.0462 72 H27 6.0626 5.0354 -3.2385 H 1 noname 0.0462 73 H28 4.5874 2.3448 -0.6933 H 1 noname 0.0462 74 H29 5.3661 1.4075 -2.1353 H 1 noname 0.0462 75 H30 1.3775 7.1714 2.8998 H 1 noname 0.0616 76 H31 2.6920 3.2601 3.3220 H 1 noname 0.0616 77 H32 8.4374 4.1469 -2.9563 H 1 noname 0.0616 78 H33 6.8749 1.4541 -0.1345 H 1 noname 0.0616 79 H34 -0.0536 5.8234 4.2325 H 1 noname 0.0294 80 H35 -0.7265 5.3894 2.5228 H 1 noname 0.0294 81 H36 -0.0346 3.3028 2.7877 H 1 noname 0.0294 82 H37 0.6644 3.7440 4.4850 H 1 noname 0.0294 83 H38 8.6780 4.7632 -0.6663 H 1 noname 0.0294 84 H39 6.9699 5.4662 -1.0568 H 1 noname 0.0294 85 H40 6.0309 4.0328 0.3535 H 1 noname 0.0294 86 H41 7.7488 3.4077 0.8251 H 1 noname 0.0294 @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 29 32 1 36 29 33 1 37 30 34 1 38 30 35 1 39 32 36 1 40 33 37 1 41 34 38 1 42 35 39 1 43 36 40 1 44 36 41 1 45 37 42 1 46 37 40 1 47 38 43 1 48 38 44 1 49 39 45 1 50 39 43 1 51 41 42 1 52 44 45 1 53 3 46 1 54 4 47 1 55 7 48 1 56 8 49 1 57 9 50 1 58 10 51 1 59 11 52 1 60 12 53 1 61 13 54 1 62 14 55 1 63 19 56 1 64 19 57 1 65 20 58 1 66 20 59 1 67 23 60 1 68 23 61 1 69 24 62 1 70 24 63 1 71 31 64 1 72 31 65 1 73 31 66 1 74 32 67 1 75 32 68 1 76 33 69 1 77 33 70 1 78 34 71 1 79 34 72 1 80 35 73 1 81 35 74 1 82 36 75 1 83 37 76 1 84 38 77 1 85 39 78 1 86 41 79 1 87 41 80 1 88 42 81 1 89 42 82 1 90 44 83 1 91 44 84 1 92 45 85 1 93 45 86 1 @SUBSTRUCTURE 1 noname 1