@MOLECULE 50316255 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 1.4554 -3.5598 3.5479 O.2 1 noname -0.2517 2 C1 2.2396 -2.6695 3.9416 C.2 1 noname 0.0518 3 O2 2.3149 -2.3692 5.2557 O.3 1 noname -0.1982 4 N1 3.0056 -2.0133 3.0594 N.3 1 noname -0.0282 5 C2 2.0597 -3.3714 6.2288 C.3 1 noname 0.0630 6 C3 3.9435 -0.9463 3.5430 C.3 1 noname 0.0099 7 C4 2.9139 -2.3550 1.6016 C.3 1 noname 0.0099 8 C5 2.2106 -2.7730 7.6288 C.3 1 noname -0.0383 9 C6 3.0576 -4.5179 6.0539 C.3 1 noname -0.0383 10 C7 4.3423 0.1062 2.4756 C.3 1 noname -0.0190 11 C8 4.1782 -1.9813 0.7857 C.3 1 noname -0.0190 12 C9 4.5637 -0.4872 1.0397 C.3 1 noname 0.0498 13 N2 4.0064 0.4049 0.0702 N.3 1 noname 0.0477 14 N3 2.8601 0.2979 -0.5507 N.2 1 noname -0.2883 15 C10 4.6328 1.5142 -0.3405 C.2 1 noname 0.1132 16 C11 2.6769 1.3193 -1.4203 C.2 1 noname 0.0335 17 N4 5.8131 2.0911 0.0325 N.2 1 noname -0.2427 18 C12 3.8224 2.0993 -1.2958 C.2 1 noname -0.0167 19 C13 6.2505 3.2584 -0.5362 C.2 1 noname 0.0746 20 C14 4.2628 3.2964 -1.8854 C.2 1 noname 0.0576 21 N5 5.4541 3.7968 -1.4948 N.2 1 noname -0.2583 22 C15 7.4519 3.9483 -0.1870 C.2 1 noname -0.0184 23 N6 3.5491 4.0717 -2.7182 N.3 1 noname -0.0868 24 C16 7.7921 5.2175 -0.7996 C.2 1 noname -0.0118 25 C17 8.3342 3.3641 0.7842 C.2 1 noname -0.0118 26 C18 3.5718 3.8831 -4.1470 C.3 1 noname 0.0281 27 C19 2.9388 5.2341 -2.1279 C.3 1 noname 0.0281 28 C20 9.0000 5.8887 -0.4565 C.2 1 noname -0.0222 29 C21 9.5476 4.0228 1.1388 C.2 1 noname -0.0222 30 C22 3.6790 5.2322 -4.9488 C.3 1 noname 0.0599 31 C23 3.6083 6.5144 -2.7142 C.3 1 noname 0.0599 32 C24 9.8590 5.2704 0.5112 C.2 1 noname -0.0033 33 O3 3.9552 6.4294 -4.1412 O.3 1 noname -0.3786 34 N7 11.0018 5.8872 0.8416 N.3 1 noname -0.1344 35 C25 11.6305 6.6587 -0.0557 C.2 1 noname 0.0375 36 O4 12.6965 7.2340 0.2526 O.2 1 noname -0.2749 37 N8 11.1164 6.8134 -1.2834 N.3 1 noname -0.0607 38 C26 11.7779 7.6252 -2.2276 C.3 1 noname -0.0076 39 H1 1.0374 -3.7020 6.0452 H 1 noname 0.0604 40 H2 3.3857 -0.4076 4.3090 H 1 noname 0.0437 41 H3 4.8593 -1.4754 3.8065 H 1 noname 0.0437 42 H4 2.8353 -3.4417 1.5678 H 1 noname 0.0437 43 H5 2.1034 -1.7376 1.2143 H 1 noname 0.0437 44 H6 2.2895 -3.5767 8.3609 H 1 noname 0.0257 45 H7 3.1097 -2.1580 7.6661 H 1 noname 0.0257 46 H8 1.3400 -2.1580 7.8568 H 1 noname 0.0257 47 H9 3.3717 -4.8787 7.0333 H 1 noname 0.0257 48 H10 2.5847 -5.3302 5.5019 H 1 noname 0.0257 49 H11 3.9273 -4.1616 5.5019 H 1 noname 0.0257 50 H12 3.4878 0.7780 2.3945 H 1 noname 0.0299 51 H13 5.3108 0.4922 2.7937 H 1 noname 0.0299 52 H14 4.9923 -2.5879 1.1823 H 1 noname 0.0299 53 H15 3.9018 -2.0603 -0.2657 H 1 noname 0.0299 54 H16 5.6360 -0.4793 0.8442 H 1 noname 0.0528 55 H17 1.8132 1.4762 -2.0664 H 1 noname 0.0865 56 H18 7.1272 5.6756 -1.5318 H 1 noname 0.0630 57 H19 8.0813 2.4142 1.2552 H 1 noname 0.0630 58 H20 4.4858 3.3180 -4.3294 H 1 noname 0.0459 59 H21 2.6024 3.4403 -4.3755 H 1 noname 0.0459 60 H22 1.8989 5.2139 -2.4540 H 1 noname 0.0459 61 H23 3.1780 5.1806 -1.0659 H 1 noname 0.0459 62 H24 9.2580 6.8418 -0.9181 H 1 noname 0.0639 63 H25 10.2220 3.5826 1.8733 H 1 noname 0.0639 64 H26 4.5494 5.1438 -5.5989 H 1 noname 0.0580 65 H27 2.6953 5.4224 -5.3780 H 1 noname 0.0580 66 H28 2.8654 7.3102 -2.6611 H 1 noname 0.0580 67 H29 4.5664 6.6286 -2.2070 H 1 noname 0.0580 68 H30 11.3893 5.7706 1.7670 H 1 noname 0.1384 69 H31 10.2536 6.3312 -1.4915 H 1 noname 0.1320 70 H32 12.3831 8.3679 -1.7076 H 1 noname 0.0397 71 H33 12.4209 7.0055 -2.8525 H 1 noname 0.0397 72 H34 11.0411 8.1299 -2.8525 H 1 noname 0.0397 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 10 12 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 22 24 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 2 32 26 30 1 33 27 31 1 34 28 32 2 35 29 32 1 36 30 33 1 37 31 33 1 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 37 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 9 48 1 53 9 49 1 54 10 50 1 55 10 51 1 56 11 52 1 57 11 53 1 58 12 54 1 59 16 55 1 60 24 56 1 61 25 57 1 62 26 58 1 63 26 59 1 64 27 60 1 65 27 61 1 66 28 62 1 67 29 63 1 68 30 64 1 69 30 65 1 70 31 66 1 71 31 67 1 72 34 68 1 73 37 69 1 74 38 70 1 75 38 71 1 76 38 72 1 @SUBSTRUCTURE 1 noname 1