@MOLECULE 174602 69 73 1 SMALL USER_CHARGES @ATOM 1 S1 6.2565 3.2409 1.7158 S 1 noname -0.0409 2 O1 6.9269 3.8838 3.0062 O.2 1 noname -0.1896 3 O2 7.2583 3.3534 0.4862 O.2 1 noname -0.1896 4 N1 4.8345 4.0603 1.3563 N.3 1 noname 0.0829 5 C1 5.8868 1.5079 2.0319 C.3 1 noname 0.0948 6 C2 4.2729 3.5227 0.2649 C.2 1 noname -0.0157 7 C3 7.1881 0.7500 2.3024 C.3 1 noname 0.0608 8 C4 4.5917 4.0058 -1.0378 C.2 1 noname -0.0194 9 C5 3.3359 2.4472 0.3729 C.2 1 noname -0.0367 10 O3 6.8965 -0.6172 2.5518 O.3 1 noname -0.3949 11 C6 3.9816 3.4197 -2.2090 C.2 1 noname -0.0280 12 C7 2.7126 1.8310 -0.7569 C.2 1 noname -0.0512 13 C8 4.3040 3.9751 -3.4848 C.2 1 noname 0.0304 14 C9 3.0480 2.3228 -2.0508 C.2 1 noname -0.0470 15 N2 5.5273 4.5857 -3.6879 N.2 1 noname -0.2028 16 C10 3.3549 3.9707 -4.5605 C.2 1 noname -0.0088 17 C11 5.8949 5.1981 -4.8446 C.2 1 noname 0.0516 18 C12 3.6927 4.5621 -5.7754 C.2 1 noname -0.0132 19 N3 7.0885 5.8563 -4.9760 N.2 1 noname -0.2299 20 C13 4.9669 5.1705 -5.9198 C.2 1 noname -0.0104 21 C14 7.4487 6.4847 -6.1403 C.2 1 noname 0.0954 22 C15 5.3814 5.8133 -7.0968 C.2 1 noname 0.0568 23 N4 6.5743 6.4210 -7.1594 N.2 1 noname -0.2366 24 N5 8.5814 7.2111 -6.4008 N.3 1 noname -0.0528 25 N6 4.6314 5.9925 -8.1621 N.3 1 noname -0.0852 26 C16 9.0467 8.1825 -5.4266 C.3 1 noname 0.0380 27 C17 9.1938 7.1293 -7.7275 C.3 1 noname 0.0299 28 C18 4.6199 5.0205 -9.2126 C.3 1 noname 0.0365 29 C19 4.0402 7.2859 -8.2514 C.3 1 noname 0.0284 30 C20 9.4072 9.5549 -6.0849 C.3 1 noname 0.0625 31 C21 10.2905 7.6955 -4.6654 C.3 1 noname -0.0468 32 C22 9.2383 8.5373 -8.3931 C.3 1 noname 0.0600 33 C23 4.4536 5.6915 -10.6241 C.3 1 noname 0.0625 34 C24 3.4758 4.0317 -8.9800 C.3 1 noname -0.0469 35 C25 4.6461 7.9743 -9.5210 C.3 1 noname 0.0599 36 O4 9.0383 9.6729 -7.4935 O.3 1 noname -0.3783 37 O5 4.8202 7.1133 -10.7040 O.3 1 noname -0.3783 38 H1 4.3424 4.8365 1.7750 H 1 noname 0.1502 39 H2 5.3329 1.4192 2.9665 H 1 noname 0.0501 40 H3 5.4995 1.0474 1.1231 H 1 noname 0.0501 41 H4 7.7804 0.7587 1.3874 H 1 noname 0.0577 42 H5 7.6138 1.1306 3.2308 H 1 noname 0.0577 43 H6 5.3035 4.8251 -1.1385 H 1 noname 0.0646 44 H7 3.0840 2.0782 1.3672 H 1 noname 0.0639 45 H8 6.8639 -0.7698 3.4990 H 1 noname 0.2100 46 H9 2.0038 1.0119 -0.6357 H 1 noname 0.0623 47 H10 2.5886 1.8581 -2.9232 H 1 noname 0.0629 48 H11 2.3705 3.5150 -4.4541 H 1 noname 0.0645 49 H12 2.9752 4.5491 -6.5958 H 1 noname 0.0632 50 H13 8.1825 8.2480 -4.7656 H 1 noname 0.0493 51 H14 10.2222 6.8128 -7.5539 H 1 noname 0.0459 52 H15 8.5238 6.5050 -8.3188 H 1 noname 0.0459 53 H16 5.5897 4.5322 -9.1169 H 1 noname 0.0492 54 H17 2.9766 7.1148 -8.4174 H 1 noname 0.0459 55 H18 4.3735 7.8259 -7.3652 H 1 noname 0.0459 56 H19 8.8067 10.3148 -5.5849 H 1 noname 0.0582 57 H20 10.4945 9.6319 -6.0842 H 1 noname 0.0582 58 H21 10.1106 7.7659 -3.5926 H 1 noname 0.0247 59 H22 10.4967 6.6589 -4.9319 H 1 noname 0.0247 60 H23 11.1458 8.3163 -4.9319 H 1 noname 0.0247 61 H24 10.2518 8.6725 -8.7708 H 1 noname 0.0580 62 H25 8.3908 8.5869 -9.0767 H 1 noname 0.0580 63 H26 5.1602 5.1978 -11.2912 H 1 noname 0.0582 64 H27 3.3880 5.6795 -10.8534 H 1 noname 0.0582 65 H28 3.3223 3.8990 -7.9091 H 1 noname 0.0247 66 H29 2.5630 4.4191 -9.4326 H 1 noname 0.0247 67 H30 3.7270 3.0724 -9.4326 H 1 noname 0.0247 68 H31 3.9233 8.7242 -9.8425 H 1 noname 0.0580 69 H32 5.6609 8.2728 -9.2581 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 2 12 11 13 1 13 11 14 2 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 12 46 1 51 14 47 1 52 16 48 1 53 18 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 34 67 1 72 35 68 1 73 35 69 1 @SUBSTRUCTURE 1 noname 1