@MOLECULE 178227 72 76 1 SMALL USER_CHARGES @ATOM 1 F1 4.1369 -0.1124 -0.0705 F 1 noname -0.1591 2 C1 3.8105 -0.9714 -0.9915 C.2 1 noname 0.0565 3 C2 2.4584 -1.0557 -1.4736 C.2 1 noname 0.0212 4 C3 4.7646 -1.8332 -1.5355 C.2 1 noname 0.0246 5 C4 1.4756 -0.1982 -0.8721 C.2 1 noname 0.0762 6 C5 2.0820 -1.9554 -2.5313 C.2 1 noname -0.0089 7 C6 4.3472 -2.7986 -2.5422 C.2 1 noname 0.0050 8 N1 1.9334 1.0048 -0.4859 N.2 1 noname -0.2292 9 C7 0.0900 -0.4425 -0.6375 C.2 1 noname 0.0484 10 C8 3.0260 -2.8552 -3.0639 C.2 1 noname -0.0300 11 N2 5.1344 -3.7512 -3.0992 N.3 1 noname -0.1221 12 C9 1.1959 1.9857 0.0586 C.2 1 noname 0.1053 13 C10 -0.5799 -1.7070 -0.9981 C.2 1 noname 0.0394 14 C11 -0.6766 0.5480 0.0551 C.2 1 noname 0.1090 15 C12 6.1804 -4.2497 -2.3282 C.2 1 noname 0.1204 16 N3 -0.1057 1.7412 0.3535 N.2 1 noname -0.2009 17 N4 1.8865 3.1052 0.4460 N.3 1 noname -0.0511 18 O1 -0.8588 -2.0692 -2.1615 O.2 1 noname -0.2883 19 N5 -0.8693 -2.4768 0.2247 N.3 1 noname -0.0608 20 O2 -1.9854 0.3773 0.4514 O.3 1 noname -0.2253 21 O3 6.2677 -3.8462 -1.1483 O.2 1 noname -0.2544 22 N6 7.1495 -5.1734 -2.7709 N.3 1 noname -0.1231 23 C13 1.8806 3.5822 1.8392 C.3 1 noname 0.0380 24 C14 2.7471 3.6930 -0.5739 C.3 1 noname 0.0299 25 C15 -2.1298 -2.0629 0.8812 C.3 1 noname 0.0353 26 C16 -0.0335 -3.4999 0.7176 C.3 1 noname 0.0034 27 C17 -2.1269 -0.6292 1.4765 C.3 1 noname 0.0843 28 C18 8.1328 -5.5681 -1.9100 C.2 1 noname -0.0014 29 C19 3.2412 4.2517 2.2243 C.3 1 noname 0.0625 30 C20 1.6200 2.5149 2.9452 C.3 1 noname -0.0468 31 C21 4.1997 3.5744 -0.0371 C.3 1 noname 0.0600 32 C22 0.9949 -2.8998 1.6784 C.3 1 noname -0.0519 33 C23 -3.4282 -0.3939 2.2461 C.3 1 noname -0.0342 34 C24 -0.8959 -0.5232 2.3790 C.3 1 noname -0.0342 35 C25 9.0181 -6.5298 -2.4951 C.2 1 noname -0.0005 36 C26 8.2910 -5.0808 -0.5323 C.2 1 noname -0.0005 37 O4 4.3748 3.8475 1.3881 O.3 1 noname -0.3783 38 C27 10.0814 -7.0053 -1.6677 C.2 1 noname 0.0047 39 C28 9.3508 -5.5734 0.2517 C.2 1 noname 0.0047 40 N7 10.1518 -6.4923 -0.3869 N.2 1 noname -0.2542 41 H1 5.7947 -1.7554 -1.1879 H 1 noname 0.0670 42 H2 1.0691 -1.9554 -2.9341 H 1 noname 0.0631 43 H3 2.7468 -3.5630 -3.8443 H 1 noname 0.0639 44 H4 4.9513 -4.0725 -4.0390 H 1 noname 0.1385 45 H5 7.1393 -5.5532 -3.7068 H 1 noname 0.1385 46 H6 1.0277 4.2567 1.7636 H 1 noname 0.0493 47 H7 2.6533 3.0622 -1.4578 H 1 noname 0.0459 48 H8 2.4843 4.7495 -0.6279 H 1 noname 0.0459 49 H9 -2.8691 -2.0632 0.0802 H 1 noname 0.0465 50 H10 -2.2381 -2.7467 1.7230 H 1 noname 0.0465 51 H11 -0.6887 -4.1576 1.2886 H 1 noname 0.0433 52 H12 0.4982 -3.8827 -0.1535 H 1 noname 0.0433 53 H13 3.1337 5.3202 2.0377 H 1 noname 0.0582 54 H14 3.4993 3.8959 3.2218 H 1 noname 0.0582 55 H15 1.7206 1.5171 2.5182 H 1 noname 0.0247 56 H16 2.3449 2.6407 3.7495 H 1 noname 0.0247 57 H17 0.6124 2.6407 3.3413 H 1 noname 0.0247 58 H18 4.4879 2.5289 -0.1462 H 1 noname 0.0580 59 H19 4.7793 4.3539 -0.5316 H 1 noname 0.0580 60 H20 0.6817 -3.0825 2.7063 H 1 noname 0.0243 61 H21 1.9664 -3.3633 1.5067 H 1 noname 0.0243 62 H22 1.0693 -1.8259 1.5067 H 1 noname 0.0243 63 H23 -3.2285 -0.4300 3.3171 H 1 noname 0.0260 64 H24 -3.8332 0.5837 1.9848 H 1 noname 0.0260 65 H25 -4.1499 -1.1678 1.9848 H 1 noname 0.0260 66 H26 -1.2075 -0.5500 3.4231 H 1 noname 0.0260 67 H27 -0.2253 -1.3587 2.1783 H 1 noname 0.0260 68 H28 -0.3780 0.4147 2.1783 H 1 noname 0.0260 69 H29 8.8891 -6.8820 -3.5186 H 1 noname 0.0655 70 H30 7.6169 -4.3483 -0.0884 H 1 noname 0.0655 71 H31 10.8162 -7.7371 -2.0034 H 1 noname 0.0839 72 H32 9.5380 -5.2651 1.2803 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 9 14 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 15 22 1 24 23 17 1 25 17 24 1 26 19 25 1 27 19 26 1 28 20 27 1 29 22 28 1 30 23 29 1 31 23 30 1 32 24 31 1 33 25 27 1 34 26 32 1 35 27 33 1 36 27 34 1 37 28 35 2 38 28 36 1 39 29 37 1 40 31 37 1 41 35 38 1 42 36 39 2 43 38 40 2 44 39 40 1 45 4 41 1 46 6 42 1 47 10 43 1 48 11 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 72 34 68 1 73 35 69 1 74 36 70 1 75 38 71 1 76 39 72 1 @SUBSTRUCTURE 1 noname 1