@MOLECULE 174383 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 4.9389 6.5807 5.6565 O.2 1 noname -0.2949 2 C1 5.4041 5.6646 4.9309 C.2 1 noname 0.0191 3 N1 6.5826 6.0325 4.4135 N.3 1 noname -0.0860 4 C2 4.7601 4.3965 4.6855 C.2 1 noname 0.0236 5 C3 5.1458 3.2306 3.8893 C.2 1 noname 0.0467 6 C4 3.5087 4.2825 5.3610 C.2 1 noname 0.0160 7 O2 6.2251 2.8923 3.1024 O.3 1 noname -0.2640 8 C5 4.3213 2.0733 3.7838 C.2 1 noname -0.0084 9 C6 2.6655 3.1342 5.2842 C.2 1 noname -0.0275 10 C7 7.3774 3.7121 2.8939 C.3 1 noname 0.0587 11 C8 3.0980 2.0488 4.4779 C.2 1 noname -0.0096 12 C9 1.4251 3.1216 6.0528 C.2 1 noname 0.0302 13 C10 8.3534 2.9923 1.9610 C.3 1 noname -0.0384 14 C11 8.0603 3.9827 4.2360 C.3 1 noname -0.0384 15 N2 0.7831 4.3080 6.3457 N.2 1 noname -0.2035 16 C12 0.8802 1.9038 6.5610 C.2 1 noname -0.0094 17 C13 -0.3474 4.4033 7.1128 C.2 1 noname 0.0514 18 C14 -0.2817 1.9428 7.3440 C.2 1 noname -0.0134 19 N3 -0.9259 5.6017 7.4283 N.2 1 noname -0.2299 20 C15 -0.8958 3.1863 7.6168 C.2 1 noname -0.0109 21 C16 -2.0547 5.6765 8.2048 C.2 1 noname 0.0954 22 C17 -2.0487 3.2907 8.4197 C.2 1 noname 0.0567 23 N4 -2.5700 4.5080 8.6523 N.2 1 noname -0.2366 24 N5 -2.6921 6.8242 8.6313 N.3 1 noname -0.0528 25 N6 -2.6533 2.2712 9.0761 N.3 1 noname -0.0852 26 C18 -1.9056 7.9274 9.1723 C.3 1 noname 0.0380 27 C19 -4.1545 6.8241 8.7326 C.3 1 noname 0.0299 28 C20 -3.7097 1.5167 8.4217 C.3 1 noname 0.0365 29 C21 -2.3339 2.1745 10.4830 C.3 1 noname 0.0284 30 C22 -2.5095 8.4682 10.5136 C.3 1 noname 0.0625 31 C23 -1.7874 9.1046 8.1907 C.3 1 noname -0.0468 32 C24 -4.5934 7.1693 10.1922 C.3 1 noname 0.0600 33 C25 -4.8264 1.1061 9.4267 C.3 1 noname 0.0625 34 C26 -3.2241 0.2439 7.7105 C.3 1 noname -0.0469 35 C27 -3.6531 2.4028 11.2750 C.3 1 noname 0.0599 36 O3 -3.4899 7.5458 11.0724 O.3 1 noname -0.3783 37 O4 -4.8832 1.9693 10.6041 O.3 1 noname -0.3783 38 H1 7.2878 5.3364 4.2183 H 1 noname 0.1274 39 H2 6.7665 7.0062 4.2183 H 1 noname 0.1274 40 H3 3.1771 5.1222 5.9717 H 1 noname 0.0638 41 H4 4.6226 1.2174 3.1798 H 1 noname 0.0650 42 H5 7.0091 4.6345 2.4449 H 1 noname 0.0602 43 H6 2.4677 1.1640 4.3884 H 1 noname 0.0630 44 H7 9.0894 2.4494 2.5540 H 1 noname 0.0257 45 H8 7.8048 2.2911 1.3322 H 1 noname 0.0257 46 H9 8.8612 3.7236 1.3322 H 1 noname 0.0257 47 H10 8.3050 3.0356 4.7167 H 1 noname 0.0257 48 H11 8.9745 4.5527 4.0701 H 1 noname 0.0257 49 H12 7.3881 4.5527 4.8773 H 1 noname 0.0257 50 H13 1.3516 0.9437 6.3512 H 1 noname 0.0645 51 H14 -0.7026 1.0170 7.7361 H 1 noname 0.0632 52 H15 -0.9321 7.4571 9.3111 H 1 noname 0.0493 53 H16 -4.4913 7.6332 8.0844 H 1 noname 0.0459 54 H17 -4.4605 5.7982 8.5277 H 1 noname 0.0459 55 H18 -4.0422 2.2431 7.6801 H 1 noname 0.0492 56 H19 -2.0071 1.1477 10.6472 H 1 noname 0.0459 57 H20 -1.6572 3.0023 10.6953 H 1 noname 0.0459 58 H21 -1.7045 8.5022 11.2477 H 1 noname 0.0582 59 H22 -3.0734 9.3715 10.2809 H 1 noname 0.0582 60 H23 -1.6939 10.0358 8.7496 H 1 noname 0.0247 61 H24 -0.9067 8.9675 7.5632 H 1 noname 0.0247 62 H25 -2.6778 9.1453 7.5632 H 1 noname 0.0247 63 H26 -5.2147 8.0632 10.1365 H 1 noname 0.0580 64 H27 -4.9923 6.2548 10.6311 H 1 noname 0.0580 65 H28 -5.7823 1.2565 8.9251 H 1 noname 0.0582 66 H29 -4.5638 0.1223 9.8156 H 1 noname 0.0582 67 H30 -2.9398 -0.5013 8.4534 H 1 noname 0.0247 68 H31 -4.0256 -0.1520 7.0869 H 1 noname 0.0247 69 H32 -2.3625 0.4824 7.0869 H 1 noname 0.0247 70 H33 -3.5960 1.7728 12.1626 H 1 noname 0.0580 71 H34 -3.7707 3.4815 11.3789 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 9 12 1 12 9 11 1 13 10 13 1 14 10 14 1 15 12 15 2 16 12 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 3 38 1 43 3 39 1 44 6 40 1 45 8 41 1 46 10 42 1 47 11 43 1 48 13 44 1 49 13 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 14 49 1 54 16 50 1 55 18 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 @SUBSTRUCTURE 1 noname 1