@MOLECULE 50305298 63 68 1 SMALL USER_CHARGES @ATOM 1 F1 7.6405 4.3886 -3.3817 F 1 noname -0.1293 2 C1 7.0184 3.2461 -3.3654 C.2 1 noname 0.0810 3 N1 7.3372 2.2763 -4.2970 N.2 1 noname -0.2029 4 C2 6.0170 3.0021 -2.3921 C.2 1 noname 0.0283 5 C3 6.7203 1.0388 -4.3875 C.2 1 noname 0.0193 6 C4 5.3656 1.7303 -2.4706 C.2 1 noname -0.0166 7 C5 5.6706 0.7423 -3.4615 C.2 1 noname -0.0191 8 C6 4.8519 -0.5042 -3.6172 C.3 1 noname 0.0249 9 N2 3.6474 -0.6602 -2.7608 N.3 1 noname -0.2988 10 C7 2.5726 0.3216 -3.1236 C.3 1 noname 0.0003 11 C8 3.1736 -2.0833 -2.7425 C.3 1 noname 0.0003 12 C9 1.6577 0.3920 -1.8802 C.3 1 noname -0.0211 13 C10 1.9884 -2.2288 -1.7426 C.3 1 noname -0.0211 14 C11 0.9864 -1.0120 -1.8832 C.3 1 noname -0.0327 15 N3 -0.0936 -1.0202 -0.9654 N.3 1 noname 0.0172 16 C12 -0.0457 -1.3297 0.3333 C.2 1 noname 0.1236 17 C13 -1.3715 -0.7143 -1.2774 C.2 1 noname -0.0424 18 N4 0.9962 -1.7143 1.1071 N.2 1 noname -0.2412 19 C14 -1.3352 -1.2204 0.8230 C.2 1 noname 0.0131 20 N5 -2.1399 -0.8315 -0.1741 N.2 1 noname -0.2212 21 C15 0.8007 -2.0409 2.4150 C.2 1 noname 0.0690 22 C16 -1.5459 -1.5014 2.1870 C.2 1 noname 0.0750 23 N6 -0.4707 -1.9220 2.9000 N.2 1 noname -0.2526 24 C17 1.8613 -2.4783 3.2593 C.2 1 noname 0.0238 25 N7 -2.6890 -1.3049 2.8791 N.3 1 noname -0.0797 26 C18 1.6410 -2.7334 4.6533 C.2 1 noname 0.0194 27 C19 3.1878 -2.6891 2.7505 C.2 1 noname 0.0243 28 C20 -3.7023 -2.3398 2.9183 C.3 1 noname 0.0282 29 C21 -2.7200 -0.1157 3.6999 C.3 1 noname 0.0282 30 N8 2.6951 -3.1681 5.4205 N.2 1 noname -0.2344 31 C22 4.2715 -3.1400 3.5544 C.2 1 noname 0.0443 32 C23 -4.3210 -2.4736 4.3462 C.3 1 noname 0.0599 33 C24 -2.8275 -0.5839 5.1810 C.3 1 noname 0.0599 34 C25 3.9644 -3.3741 4.9236 C.2 1 noname 0.0376 35 O1 5.5093 -3.3329 3.0512 O.3 1 noname -0.2768 36 O2 -3.5123 -1.8650 5.4037 O.3 1 noname -0.3786 37 H1 5.7645 3.7432 -1.6337 H 1 noname 0.0670 38 H2 7.0455 0.3320 -5.1509 H 1 noname 0.0843 39 H3 4.5945 1.5015 -1.7350 H 1 noname 0.0628 40 H4 4.4648 -0.4644 -4.6353 H 1 noname 0.0481 41 H5 5.5127 -1.3173 -3.3167 H 1 noname 0.0481 42 H6 3.0510 1.2929 -3.2490 H 1 noname 0.0431 43 H7 2.0002 -0.1138 -3.9426 H 1 noname 0.0431 44 H8 2.7843 -2.2846 -3.7405 H 1 noname 0.0431 45 H9 4.0033 -2.6727 -2.3521 H 1 noname 0.0431 46 H10 2.2906 0.4685 -0.9961 H 1 noname 0.0299 47 H11 0.8883 1.1413 -2.0662 H 1 noname 0.0299 48 H12 1.4429 -3.1228 -2.0446 H 1 noname 0.0299 49 H13 2.4222 -2.1661 -0.7446 H 1 noname 0.0299 50 H14 0.4603 -1.1707 -2.8246 H 1 noname 0.0511 51 H15 -1.7269 -0.4192 -2.2647 H 1 noname 0.1016 52 H16 0.6707 -2.5966 5.1306 H 1 noname 0.0847 53 H17 3.3830 -2.4961 1.6956 H 1 noname 0.0658 54 H18 -4.4879 -1.9916 2.2477 H 1 noname 0.0459 55 H19 -3.1696 -3.2653 2.6995 H 1 noname 0.0459 56 H20 -1.7550 0.3716 3.5609 H 1 noname 0.0459 57 H21 -3.6384 0.4086 3.4359 H 1 noname 0.0459 58 H22 -5.2487 -1.9013 4.3472 H 1 noname 0.0580 59 H23 -4.3357 -3.5359 4.5896 H 1 noname 0.0580 60 H24 -1.8085 -0.7625 5.5242 H 1 noname 0.0580 61 H25 -3.4547 0.1466 5.6921 H 1 noname 0.0580 62 H26 4.7292 -3.7239 5.6169 H 1 noname 0.0867 63 H27 6.1360 -3.4306 3.7719 H 1 noname 0.2182 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 18 21 1 23 19 22 2 24 19 20 1 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 24 26 2 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 27 31 2 35 28 32 1 36 29 33 1 37 30 34 2 38 31 35 1 39 31 34 1 40 32 36 1 41 33 36 1 42 4 37 1 43 5 38 1 44 6 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 12 47 1 53 13 48 1 54 13 49 1 55 14 50 1 56 17 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 35 63 1 @SUBSTRUCTURE 1 noname 1