@MOLECULE DB07190 57 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.6685 2.0362 10.5740 Cl 1 noname -0.0842 2 C1 4.2615 2.3480 8.9668 C.2 1 noname -0.0104 3 C2 5.2594 2.3266 7.9466 C.2 1 noname -0.0186 4 C3 2.9067 2.6395 8.5996 C.2 1 noname -0.0267 5 C4 4.8664 2.5995 6.5929 C.2 1 noname -0.0381 6 C5 2.5128 2.9071 7.2471 C.2 1 noname -0.0489 7 C6 3.5094 2.8847 6.2272 C.2 1 noname -0.0490 8 C7 5.8722 2.6356 5.5447 C.3 1 noname 0.0279 9 N1 6.4242 3.9845 5.5432 N.3 1 noname -0.0715 10 C8 7.0977 4.1077 4.2690 C.2 1 noname 0.0474 11 O1 6.8709 3.4258 3.2462 O.2 1 noname -0.2904 12 C9 8.1424 5.2277 4.3986 C.3 1 noname 0.0907 13 N2 9.1483 5.3199 3.3474 N.3 1 noname -0.0562 14 C10 7.5469 6.6155 4.1577 C.3 1 noname -0.0274 15 C11 9.6989 4.1470 2.6429 C.2 1 noname 0.0538 16 C12 9.9276 6.5420 3.6078 C.3 1 noname 0.0067 17 C13 8.7793 7.5082 3.9138 C.3 1 noname -0.0379 18 O2 9.8559 3.0074 3.1320 O.2 1 noname -0.2886 19 C14 10.0464 4.5634 1.2076 C.3 1 noname 0.0794 20 N3 9.1917 5.5590 0.5338 N.3 1 noname -0.3203 21 C15 10.3119 3.3292 0.3411 C.3 1 noname -0.0266 22 C16 11.1707 3.7442 -0.8853 C.3 1 noname -0.0394 23 C17 11.1965 2.5825 -1.9425 C.3 1 noname -0.0504 24 C18 12.5521 4.4037 -0.4808 C.3 1 noname -0.0504 25 C19 12.5474 2.3918 -2.6941 C.3 1 noname -0.0530 26 C20 13.7452 3.4228 -0.5326 C.3 1 noname -0.0530 27 C21 13.8582 2.6429 -1.8777 C.3 1 noname -0.0533 28 H1 6.2976 2.1069 8.1956 H 1 noname 0.0641 29 H2 2.1457 2.6584 9.3798 H 1 noname 0.0638 30 H3 1.4739 3.1238 6.9986 H 1 noname 0.0623 31 H4 3.2396 3.0815 5.1896 H 1 noname 0.0626 32 H5 6.6721 1.9558 5.8384 H 1 noname 0.0483 33 H6 5.3568 2.4926 4.5949 H 1 noname 0.0483 34 H7 6.3548 4.6835 6.2689 H 1 noname 0.1314 35 H8 8.5752 4.9822 5.3684 H 1 noname 0.0568 36 H9 6.9699 6.5756 3.2338 H 1 noname 0.0288 37 H10 7.0718 6.9403 5.0834 H 1 noname 0.0288 38 H11 10.5196 6.3857 4.5096 H 1 noname 0.0436 39 H12 10.4159 6.8417 2.6805 H 1 noname 0.0436 40 H13 8.5929 8.0926 3.0128 H 1 noname 0.0280 41 H14 9.0150 8.0121 4.8512 H 1 noname 0.0280 42 H15 10.9358 5.1856 1.3074 H 1 noname 0.0559 43 H16 9.5628 6.4696 0.3031 H 1 noname 0.1191 44 H17 8.2354 5.3301 0.3031 H 1 noname 0.1191 45 H18 10.9179 2.6511 0.9421 H 1 noname 0.0290 46 H19 9.3446 3.0025 -0.0406 H 1 noname 0.0290 47 H20 10.6779 4.5685 -1.4009 H 1 noname 0.0303 48 H21 11.0513 1.6640 -1.3738 H 1 noname 0.0269 49 H22 10.4774 2.8675 -2.7104 H 1 noname 0.0269 50 H23 12.7646 5.1589 -1.2375 H 1 noname 0.0269 51 H24 12.4593 4.6922 0.5662 H 1 noname 0.0269 52 H25 12.5751 1.3357 -2.9623 H 1 noname 0.0266 53 H26 12.5464 3.1525 -3.4748 H 1 noname 0.0266 54 H27 14.6395 4.0426 -0.4681 H 1 noname 0.0266 55 H28 13.5447 2.6739 0.2336 H 1 noname 0.0266 56 H29 14.2095 1.6502 -1.5962 H 1 noname 0.0266 57 H30 14.4718 3.2771 -2.5175 H 1 noname 0.0266 @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 5 8 1 8 6 7 1 9 8 9 1 10 9 10 1 11 10 11 2 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 15 19 1 20 16 17 1 21 19 20 1 22 19 21 1 23 21 22 1 24 22 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 26 27 1 30 3 28 1 31 4 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 12 35 1 38 14 36 1 39 14 37 1 40 16 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 27 56 1 59 27 57 1 @SUBSTRUCTURE 1 noname 1