@MOLECULE 178446 72 76 1 SMALL USER_CHARGES @ATOM 1 F1 6.0099 -1.7604 -1.1256 F 1 noname -0.1579 2 C1 4.7703 -1.8234 -1.5156 C.2 1 noname 0.0542 3 C2 4.3588 -2.7930 -2.5208 C.2 1 noname 0.0417 4 C3 3.8122 -0.9625 -0.9774 C.2 1 noname 0.0296 5 N1 5.1504 -3.7452 -3.0723 N.3 1 noname -0.1114 6 C4 3.0395 -2.8546 -3.0466 C.2 1 noname -0.0111 7 C5 2.4619 -1.0519 -1.4636 C.2 1 noname -0.0137 8 C6 6.1951 -4.2386 -2.2963 C.2 1 noname 0.1219 9 C7 2.0913 -1.9558 -2.5198 C.2 1 noname -0.0241 10 C8 1.4749 -0.1952 -0.8680 C.2 1 noname 0.0740 11 O1 6.2775 -3.8313 -1.1174 O.2 1 noname -0.2541 12 N2 7.1681 -5.1611 -2.7331 N.3 1 noname -0.1230 13 N3 1.9282 1.0102 -0.4840 N.2 1 noname -0.2345 14 C9 0.0891 -0.4425 -0.6373 C.2 1 noname 0.0432 15 C10 8.1496 -5.5505 -1.8678 C.2 1 noname -0.0014 16 C11 1.1863 1.9907 0.0551 C.2 1 noname 0.1043 17 C12 -0.5762 -1.7097 -0.9962 C.2 1 noname 0.0385 18 C13 -0.6823 0.5482 0.0498 C.2 1 noname 0.1077 19 C14 9.0394 -6.5116 -2.4470 C.2 1 noname -0.0005 20 C15 8.3019 -5.0587 -0.4910 C.2 1 noname -0.0005 21 N4 -0.1156 1.7437 0.3465 N.2 1 noname -0.2057 22 N5 1.8727 3.1133 0.4414 N.3 1 noname -0.0512 23 O2 -0.8503 -2.0763 -2.1594 O.2 1 noname -0.2883 24 N6 -0.8676 -2.4766 0.2280 N.3 1 noname -0.0608 25 O3 -1.9920 0.3752 0.4423 O.3 1 noname -0.2253 26 C16 10.1012 -6.9818 -1.6147 C.2 1 noname 0.0047 27 C17 9.3605 -5.5460 0.2980 C.2 1 noname 0.0047 28 C18 1.8609 3.5945 1.8331 C.3 1 noname 0.0380 29 C19 2.7351 3.7003 -0.5774 C.3 1 noname 0.0299 30 C20 -2.1314 -2.0641 0.8790 C.3 1 noname 0.0353 31 C21 -0.0308 -3.4960 0.7267 C.3 1 noname 0.0034 32 C22 -2.1342 -0.6286 1.4700 C.3 1 noname 0.0843 33 N7 10.1660 -6.4647 -0.3352 N.2 1 noname -0.2542 34 C23 3.2184 4.2687 2.2207 C.3 1 noname 0.0625 35 C24 1.5995 2.5299 2.9415 C.3 1 noname -0.0468 36 C25 4.1862 3.5872 -0.0355 C.3 1 noname 0.0600 37 C26 0.9929 -2.8903 1.6891 C.3 1 noname -0.0519 38 C27 -3.4386 -0.3944 2.2346 C.3 1 noname -0.0342 39 C28 -0.9065 -0.5166 2.3762 C.3 1 noname -0.0342 40 O4 4.3559 3.8650 1.3894 O.3 1 noname -0.3783 41 H1 4.1066 -0.2488 -0.2080 H 1 noname 0.0660 42 H2 4.9712 -4.0698 -4.0117 H 1 noname 0.1386 43 H3 2.7647 -3.5656 -3.8258 H 1 noname 0.0640 44 H4 1.0798 -1.9597 -2.9260 H 1 noname 0.0630 45 H5 7.1620 -5.5437 -3.6678 H 1 noname 0.1385 46 H6 8.9147 -6.8672 -3.4698 H 1 noname 0.0655 47 H7 7.6244 -4.3266 -0.0516 H 1 noname 0.0655 48 H8 10.8391 -7.7127 -1.9457 H 1 noname 0.0839 49 H9 9.5434 -5.2341 1.3263 H 1 noname 0.0839 50 H10 1.0065 4.2665 1.7526 H 1 noname 0.0493 51 H11 2.6458 3.0666 -1.4597 H 1 noname 0.0459 52 H12 2.4697 4.7559 -0.6355 H 1 noname 0.0459 53 H13 -2.8681 -2.0688 0.0757 H 1 noname 0.0465 54 H14 -2.2406 -2.7456 1.7226 H 1 noname 0.0465 55 H15 -0.6861 -4.1538 1.2976 H 1 noname 0.0433 56 H16 0.5049 -3.8800 -0.1415 H 1 noname 0.0433 57 H17 3.1087 5.3363 2.0304 H 1 noname 0.0582 58 H18 3.4742 3.9167 3.2201 H 1 noname 0.0582 59 H19 1.6997 1.5310 2.5168 H 1 noname 0.0247 60 H20 2.3243 2.6571 3.7456 H 1 noname 0.0247 61 H21 0.5918 2.6571 3.3371 H 1 noname 0.0247 62 H22 4.4775 2.5421 -0.1405 H 1 noname 0.0580 63 H23 4.7654 4.3667 -0.5305 H 1 noname 0.0580 64 H24 0.6797 -3.0756 2.7165 H 1 noname 0.0243 65 H25 1.9673 -3.3477 1.5182 H 1 noname 0.0243 66 H26 1.0609 -1.8159 1.5182 H 1 noname 0.0243 67 H27 -3.2429 -0.4296 3.3063 H 1 noname 0.0260 68 H28 -3.8439 0.5825 1.9711 H 1 noname 0.0260 69 H29 -4.1584 -1.1695 1.9711 H 1 noname 0.0260 70 H30 -1.2211 -0.5453 3.4194 H 1 noname 0.0260 71 H31 -0.2311 -1.3487 2.1773 H 1 noname 0.0260 72 H32 -0.3928 0.4239 2.1773 H 1 noname 0.0260 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 28 22 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 33 2 35 27 33 1 36 28 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 34 40 1 44 36 40 1 45 4 41 1 46 5 42 1 47 6 43 1 48 9 44 1 49 12 45 1 50 19 46 1 51 20 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 34 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 37 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 39 72 1 @SUBSTRUCTURE 1 noname 1