@MOLECULE 50308781 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 11.0140 -3.5291 1.2947 O.2 1 noname -0.2544 2 C1 11.2831 -4.7369 1.1179 C.2 1 noname 0.1202 3 N1 10.2950 -5.6240 0.9377 N.3 1 noname -0.1235 4 N2 12.5595 -5.1447 1.1087 N.3 1 noname -0.1233 5 C2 9.0186 -5.2163 0.9469 C.2 1 noname -0.0032 6 C3 13.5475 -4.2576 1.2889 C.2 1 noname -0.0057 7 C4 8.0131 -6.1295 1.3991 C.2 1 noname -0.0218 8 C5 8.7226 -3.8870 0.5041 C.2 1 noname -0.0218 9 C6 14.8716 -4.6805 1.2793 C.2 1 noname -0.0199 10 C7 13.2484 -2.9145 1.4854 C.2 1 noname -0.0199 11 C8 6.6548 -5.6974 1.4121 C.2 1 noname -0.0117 12 C9 7.3597 -3.4663 0.5219 C.2 1 noname -0.0117 13 C10 15.8965 -3.7603 1.4663 C.2 1 noname -0.0103 14 C11 14.2733 -1.9943 1.6724 C.2 1 noname -0.0103 15 C12 6.3155 -4.3641 0.9781 C.2 1 noname -0.0180 16 C13 15.5973 -2.4172 1.6628 C.2 1 noname -0.0112 17 C14 4.9442 -3.9658 1.0147 C.2 1 noname 0.0790 18 C15 16.6222 -1.4970 1.8498 C.2 1 noname 0.0067 19 N3 4.6520 -2.6900 0.6568 N.2 1 noname -0.2469 20 N4 3.8853 -4.7698 1.3634 N.2 1 noname -0.2314 21 O2 16.3532 -0.2892 2.0265 O.2 1 noname -0.2978 22 N5 17.8987 -1.9048 1.8405 N.3 1 noname -0.0883 23 C16 3.3995 -2.1840 0.5797 C.2 1 noname 0.0924 24 C17 2.6067 -4.3032 1.3323 C.2 1 noname 0.1484 25 N6 3.3103 -0.9438 0.0553 N.3 1 noname -0.0765 26 C18 2.3284 -3.0166 0.9352 C.2 1 noname 0.0329 27 N7 1.4285 -4.8660 1.6110 N.3 1 noname 0.0746 28 C19 3.2753 0.2315 0.9091 C.3 1 noname 0.0282 29 C20 3.5344 -0.8389 -1.3739 C.3 1 noname 0.0282 30 N8 1.0028 -2.8525 0.9609 N.2 1 noname -0.1448 31 N9 0.5056 -3.9786 1.3772 N.2 1 noname -0.2137 32 C21 1.2218 -6.1816 2.0741 C.3 1 noname -0.0043 33 C22 4.1590 1.4106 0.3778 C.3 1 noname 0.0599 34 C23 4.8591 -0.0593 -1.6085 C.3 1 noname 0.0599 35 C24 0.3481 -6.9427 1.0748 C.3 1 noname -0.0473 36 O3 5.0911 1.0530 -0.6996 O.3 1 noname -0.3786 37 H1 10.5124 -6.6000 0.7949 H 1 noname 0.1385 38 H2 12.7769 -6.1206 0.9659 H 1 noname 0.1385 39 H3 8.2766 -7.1349 1.7274 H 1 noname 0.0639 40 H4 9.5110 -3.2156 0.1637 H 1 noname 0.0639 41 H5 15.1062 -5.7338 1.1252 H 1 noname 0.0639 42 H6 12.2101 -2.5828 1.4930 H 1 noname 0.0639 43 H7 5.8792 -6.3834 1.7524 H 1 noname 0.0630 44 H8 7.1159 -2.4581 0.1868 H 1 noname 0.0630 45 H9 16.9348 -4.0920 1.4587 H 1 noname 0.0631 46 H10 14.0387 -0.9410 1.8265 H 1 noname 0.0631 47 H11 18.1136 -2.8916 1.8370 H 1 noname 0.1274 48 H12 18.6458 -1.2252 1.8370 H 1 noname 0.1274 49 H13 2.2373 0.5627 0.8755 H 1 noname 0.0459 50 H14 3.7107 -0.1020 1.8510 H 1 noname 0.0459 51 H15 3.6741 -1.8602 -1.7283 H 1 noname 0.0459 52 H16 2.7126 -0.2357 -1.7598 H 1 noname 0.0459 53 H17 2.2093 -6.6431 2.0823 H 1 noname 0.0488 54 H18 0.6619 -6.0758 3.0033 H 1 noname 0.0488 55 H19 3.4813 2.1308 -0.0807 H 1 noname 0.0580 56 H20 4.8042 1.7170 1.2012 H 1 noname 0.0580 57 H21 5.6744 -0.7515 -1.3983 H 1 noname 0.0580 58 H22 4.7807 0.4085 -2.5899 H 1 noname 0.0580 59 H23 -0.3654 -7.5642 1.6158 H 1 noname 0.0247 60 H24 -0.1909 -6.2319 0.4484 H 1 noname 0.0247 61 H25 0.9783 -7.5741 0.4484 H 1 noname 0.0247 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 23 25 1 27 23 26 2 28 24 27 1 29 24 26 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 30 31 2 38 32 35 1 39 33 36 1 40 34 36 1 41 3 37 1 42 4 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 12 44 1 49 13 45 1 50 14 46 1 51 22 47 1 52 22 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 32 53 1 58 32 54 1 59 33 55 1 60 33 56 1 61 34 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1