@MOLECULE 35592 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 0.9823 -1.5223 4.6946 O.2 1 noname -0.2522 2 C1 2.1790 -1.4234 5.0417 C.2 1 noname 0.0503 3 O2 2.9709 -2.5166 5.0537 O.3 1 noname -0.2025 4 N1 2.6758 -0.2322 5.4020 N.3 1 noname -0.0285 5 C2 2.7310 -3.5772 4.1405 C.3 1 noname 0.0467 6 C3 4.1122 -0.1220 5.8170 C.3 1 noname 0.0099 7 C4 1.7892 0.9777 5.3859 C.3 1 noname 0.0099 8 C5 4.4233 1.0481 6.7880 C.3 1 noname -0.0190 9 C6 2.5380 2.3372 5.3689 C.3 1 noname -0.0190 10 C7 3.6644 2.3802 6.4572 C.3 1 noname 0.0498 11 N2 3.2464 3.0071 7.6801 N.3 1 noname 0.0477 12 N3 2.0563 2.9724 8.2182 N.2 1 noname -0.2883 13 C8 4.0374 3.7341 8.4719 C.2 1 noname 0.1132 14 C9 1.9981 3.6749 9.3677 C.2 1 noname 0.0335 15 N4 5.3600 4.0237 8.3665 N.2 1 noname -0.2427 16 C10 3.2793 4.1770 9.5413 C.2 1 noname -0.0167 17 C11 5.9688 4.7809 9.3245 C.2 1 noname 0.0746 18 C12 3.8865 4.9480 10.5418 C.2 1 noname 0.0576 19 N5 5.1964 5.2231 10.3678 N.2 1 noname -0.2583 20 C13 7.3492 5.0798 9.3030 C.2 1 noname -0.0180 21 N6 3.3398 5.3533 11.7094 N.3 1 noname -0.0868 22 C14 7.8821 5.8060 10.4170 C.2 1 noname -0.0118 23 C15 8.1793 4.6435 8.2123 C.2 1 noname -0.0118 24 C16 2.6109 6.5989 11.7829 C.3 1 noname 0.0281 25 C17 3.6864 4.5762 12.8736 C.3 1 noname 0.0281 26 C18 9.2517 6.1115 10.4647 C.2 1 noname -0.0218 27 C19 9.5620 4.9447 8.2469 C.2 1 noname -0.0218 28 C20 2.9695 7.4060 13.0718 C.3 1 noname 0.0599 29 C21 4.4884 5.4984 13.8388 C.3 1 noname 0.0599 30 C22 10.0684 5.6773 9.3569 C.2 1 noname -0.0033 31 O3 4.1588 6.9259 13.7797 O.3 1 noname -0.3786 32 N7 11.3943 5.9425 9.2040 N.3 1 noname -0.1234 33 C23 11.9461 7.1140 9.7615 C.2 1 noname 0.1210 34 O4 11.1215 7.9168 10.2494 O.2 1 noname -0.2543 35 N8 13.2831 7.5030 9.8450 N.3 1 noname -0.1180 36 C24 13.6165 8.6723 10.4777 C.2 1 noname 0.0128 37 C25 15.0025 8.9701 10.4373 C.2 1 noname 0.0221 38 C26 12.7516 9.6113 11.1545 C.2 1 noname -0.0159 39 N9 15.4469 10.1286 11.0364 N.2 1 noname -0.2473 40 C27 13.2165 10.8017 11.7690 C.2 1 noname -0.0194 41 C28 14.6235 11.0340 11.6851 C.2 1 noname -0.0041 42 H1 2.5237 -4.4932 4.6938 H 1 noname 0.0536 43 H2 1.8745 -3.3299 3.5133 H 1 noname 0.0536 44 H3 3.6105 -3.7227 3.5133 H 1 noname 0.0536 45 H4 4.3162 -1.0396 6.3689 H 1 noname 0.0437 46 H5 4.6549 0.0923 4.8964 H 1 noname 0.0437 47 H6 1.2470 0.9159 4.4424 H 1 noname 0.0437 48 H7 1.2460 0.9402 6.3302 H 1 noname 0.0437 49 H8 4.0526 0.7262 7.7612 H 1 noname 0.0299 50 H9 5.4828 1.2656 6.6530 H 1 noname 0.0299 51 H10 3.0378 2.3973 4.4020 H 1 noname 0.0299 52 H11 1.8044 3.0924 5.6511 H 1 noname 0.0299 53 H12 4.3898 3.0711 6.0274 H 1 noname 0.0528 54 H13 1.1236 3.8056 10.0050 H 1 noname 0.0865 55 H14 7.2395 6.1291 11.2360 H 1 noname 0.0630 56 H15 7.7653 4.0908 7.3690 H 1 noname 0.0630 57 H16 2.9561 7.1753 10.9246 H 1 noname 0.0459 58 H17 1.5637 6.3055 11.8568 H 1 noname 0.0459 59 H18 2.7413 4.3176 13.3511 H 1 noname 0.0459 60 H19 4.3512 3.7887 12.5188 H 1 noname 0.0459 61 H20 9.6592 6.6566 11.3161 H 1 noname 0.0639 62 H21 10.2194 4.6210 7.4399 H 1 noname 0.0639 63 H22 3.2329 8.4141 12.7517 H 1 noname 0.0580 64 H23 2.1536 7.2543 13.7784 H 1 noname 0.0580 65 H24 4.2142 5.2028 14.8515 H 1 noname 0.0580 66 H25 5.5299 5.4515 13.5205 H 1 noname 0.0580 67 H26 11.9578 5.2827 8.6870 H 1 noname 0.1385 68 H27 14.0151 6.9339 9.4444 H 1 noname 0.1385 69 H28 15.7217 8.3127 9.9487 H 1 noname 0.0856 70 H29 11.6817 9.4090 11.2045 H 1 noname 0.0640 71 H30 12.5384 11.4913 12.2717 H 1 noname 0.0639 72 H31 15.0785 11.9212 12.1255 H 1 noname 0.0839 @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 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 29 31 1 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 5 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 7 47 1 53 7 48 1 54 8 49 1 55 8 50 1 56 9 51 1 57 9 52 1 58 10 53 1 59 14 54 1 60 22 55 1 61 23 56 1 62 24 57 1 63 24 58 1 64 25 59 1 65 25 60 1 66 26 61 1 67 27 62 1 68 28 63 1 69 28 64 1 70 29 65 1 71 29 66 1 72 32 67 1 73 35 68 1 74 37 69 1 75 38 70 1 76 40 71 1 77 41 72 1 @SUBSTRUCTURE 1 noname 1