@MOLECULE 222641 76 80 1 SMALL USER_CHARGES @ATOM 1 S1 5.3823 3.6863 13.6918 S 1 noname -0.0613 2 O1 5.2174 2.7098 14.9358 O.2 1 noname -0.1932 3 O2 6.8111 4.3815 13.7494 O.2 1 noname -0.1932 4 N1 5.2402 2.7794 12.2231 N.3 1 noname 0.0110 5 C1 4.0989 4.9474 13.7448 C.3 1 noname 0.0604 6 C2 3.8445 2.2359 12.1031 C.3 1 noname 0.0294 7 C3 6.3792 1.8083 12.1229 C.3 1 noname 0.0294 8 C4 3.7338 1.1574 10.9587 C.3 1 noname 0.0173 9 C5 6.1961 0.7689 10.9858 C.3 1 noname 0.0173 10 N2 4.9816 1.0348 10.2231 N.3 1 noname -0.1341 11 C6 5.0192 1.1182 8.8263 C.2 1 noname -0.0308 12 C7 5.9284 2.0419 8.2099 C.2 1 noname -0.0584 13 C8 4.2128 0.2570 7.9988 C.2 1 noname -0.0584 14 C9 6.0371 2.1429 6.7944 C.2 1 noname -0.0357 15 C10 4.3053 0.3248 6.5855 C.2 1 noname -0.0357 16 C11 5.2282 1.2907 5.9827 C.2 1 noname -0.0525 17 N3 5.3629 1.4779 4.6192 N.3 1 noname -0.1327 18 C12 4.8262 0.6046 3.6257 C.2 1 noname 0.1197 19 O3 4.4655 -0.5550 3.9219 O.2 1 noname -0.2544 20 N4 4.7112 1.0822 2.2937 N.3 1 noname -0.1237 21 C13 3.8867 0.4351 1.4255 C.2 1 noname -0.0050 22 C14 4.4388 0.0346 0.1683 C.2 1 noname -0.0221 23 C15 2.5403 0.1206 1.8276 C.2 1 noname -0.0221 24 C16 3.6248 -0.7510 -0.6973 C.2 1 noname -0.0136 25 C17 1.7516 -0.6735 0.9826 C.2 1 noname -0.0136 26 C18 2.2953 -1.1031 -0.2763 C.2 1 noname -0.0183 27 C19 1.4468 -1.8377 -1.1406 C.2 1 noname 0.0540 28 N5 0.1708 -2.1441 -0.7608 N.2 1 noname -0.2228 29 N6 1.8075 -2.2234 -2.4087 N.2 1 noname -0.2475 30 C20 -0.7256 -2.7659 -1.5689 C.2 1 noname 0.0690 31 C21 0.9776 -2.8663 -3.2810 C.2 1 noname 0.0405 32 N7 -1.9753 -2.8976 -1.0462 N.3 1 noname -0.0808 33 C22 -0.3469 -3.1615 -2.8824 C.2 1 noname 0.0399 34 C23 -2.3687 -4.1354 -0.3875 C.3 1 noname 0.0282 35 C24 -2.7864 -1.6909 -0.9953 C.3 1 noname 0.0282 36 O4 -1.2108 -3.7887 -3.7087 O.3 1 noname -0.2584 37 C25 -3.1819 -3.8576 0.9208 C.3 1 noname 0.0599 38 C26 -3.2625 -1.4363 0.4771 C.3 1 noname 0.0599 39 C27 -1.9202 -2.8243 -4.4723 C.3 1 noname 0.0508 40 O5 -2.8900 -2.5095 1.4000 O.3 1 noname -0.3786 41 C28 -2.8993 -3.5351 -5.4088 C.3 1 noname -0.0410 42 H1 3.8615 5.1808 14.7827 H 1 noname 0.0440 43 H2 4.4529 5.8474 13.2419 H 1 noname 0.0440 44 H3 3.2053 4.5778 13.2419 H 1 noname 0.0440 45 H4 3.6506 1.7249 13.0462 H 1 noname 0.0458 46 H5 3.2279 3.0842 11.8060 H 1 noname 0.0458 47 H6 7.2488 2.4098 11.8584 H 1 noname 0.0458 48 H7 6.3665 1.2510 13.0596 H 1 noname 0.0458 49 H8 3.5900 0.1851 11.4299 H 1 noname 0.0448 50 H9 3.0121 1.5206 10.2271 H 1 noname 0.0448 51 H10 7.0152 0.9067 10.2800 H 1 noname 0.0448 52 H11 6.0362 -0.2032 11.4521 H 1 noname 0.0448 53 H12 6.5523 2.6831 8.8326 H 1 noname 0.0639 54 H13 3.5225 -0.4565 8.4488 H 1 noname 0.0639 55 H14 6.7249 2.8572 6.3419 H 1 noname 0.0639 56 H15 3.6885 -0.3423 5.9833 H 1 noname 0.0639 57 H16 5.8811 2.2964 4.3337 H 1 noname 0.1385 58 H17 5.2201 1.8888 1.9612 H 1 noname 0.1385 59 H18 5.4502 0.3198 -0.1215 H 1 noname 0.0639 60 H19 2.1204 0.4818 2.7664 H 1 noname 0.0639 61 H20 4.0117 -1.0764 -1.6630 H 1 noname 0.0630 62 H21 0.7445 -0.9490 1.2956 H 1 noname 0.0630 63 H22 1.3606 -3.1357 -4.2653 H 1 noname 0.0869 64 H23 -3.0368 -4.6302 -1.0925 H 1 noname 0.0459 65 H24 -1.4316 -4.6115 -0.0987 H 1 noname 0.0459 66 H25 -2.1161 -0.8792 -1.2780 H 1 noname 0.0459 67 H26 -3.6661 -1.9074 -1.6014 H 1 noname 0.0459 68 H27 -4.2411 -3.8533 0.6634 H 1 noname 0.0580 69 H28 -2.8120 -4.5295 1.6953 H 1 noname 0.0580 70 H29 -2.7268 -0.5603 0.8429 H 1 noname 0.0580 71 H30 -4.3524 -1.4451 0.4702 H 1 noname 0.0580 72 H31 -2.5003 -2.2506 -3.7496 H 1 noname 0.0569 73 H32 -1.1677 -2.3274 -5.0846 H 1 noname 0.0569 74 H33 -3.6408 -4.0734 -4.8185 H 1 noname 0.0254 75 H34 -3.4002 -2.7989 -6.0375 H 1 noname 0.0254 76 H35 -2.3545 -4.2393 -6.0375 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 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 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 1 35 30 33 2 36 31 33 1 37 32 34 1 38 32 35 1 39 33 36 1 40 34 37 1 41 35 38 1 42 36 39 1 43 37 40 1 44 38 40 1 45 39 41 1 46 5 42 1 47 5 43 1 48 5 44 1 49 6 45 1 50 6 46 1 51 7 47 1 52 7 48 1 53 8 49 1 54 8 50 1 55 9 51 1 56 9 52 1 57 12 53 1 58 13 54 1 59 14 55 1 60 15 56 1 61 17 57 1 62 20 58 1 63 22 59 1 64 23 60 1 65 24 61 1 66 25 62 1 67 31 63 1 68 34 64 1 69 34 65 1 70 35 66 1 71 35 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 38 71 1 76 39 72 1 77 39 73 1 78 41 74 1 79 41 75 1 80 41 76 1 @SUBSTRUCTURE 1 noname 1