@MOLECULE 50306638 78 85 1 SMALL USER_CHARGES @ATOM 1 O1 0.9194 -1.4442 -1.4816 O.2 1 noname -0.2544 2 C1 -0.0014 -1.5999 -0.6506 C.2 1 noname 0.1200 3 N1 0.1947 -1.2771 0.6350 N.3 1 noname -0.1235 4 N2 -1.1845 -2.0897 -1.0456 N.3 1 noname -0.1265 5 C2 1.3778 -0.7874 1.0299 C.2 1 noname -0.0033 6 C3 -1.3805 -2.4125 -2.3312 C.2 1 noname -0.0215 7 C4 1.8163 -1.0463 2.3676 C.2 1 noname -0.0218 8 C5 2.1548 -0.0238 0.0938 C.2 1 noname -0.0218 9 C6 -2.6078 -2.9205 -2.7409 C.2 1 noname -0.0346 10 C7 -0.3566 -2.2393 -3.2552 C.2 1 noname -0.0346 11 C8 3.0708 -0.5268 2.7831 C.2 1 noname -0.0118 12 C9 3.4097 0.4883 0.5279 C.2 1 noname -0.0118 13 C10 -2.8112 -3.2553 -4.0745 C.2 1 noname -0.0540 14 C11 -0.5600 -2.5742 -4.5889 C.2 1 noname -0.0540 15 C12 3.8895 0.2486 1.8677 C.2 1 noname -0.0180 16 C13 -1.7873 -3.0822 -4.9985 C.2 1 noname -0.0606 17 C14 5.1485 0.7650 2.3023 C.2 1 noname 0.0746 18 N3 5.5904 0.6509 3.5961 N.2 1 noname -0.2582 19 N4 5.9650 1.4248 1.4372 N.2 1 noname -0.2427 20 C15 6.7677 1.1515 4.0944 C.2 1 noname 0.0577 21 C16 7.1493 1.9273 1.8448 C.2 1 noname 0.1132 22 N5 7.0410 1.0591 5.4443 N.3 1 noname -0.0864 23 C17 7.5907 1.8100 3.1454 C.2 1 noname -0.0166 24 N6 8.0552 2.6375 1.1696 N.3 1 noname 0.0477 25 C18 5.9024 1.1711 6.3702 C.3 1 noname 0.0310 26 C19 8.4281 0.9178 5.9157 C.3 1 noname 0.0310 27 C20 8.8150 2.4720 3.1919 C.2 1 noname 0.0335 28 N7 9.0427 2.9581 1.9597 N.2 1 noname -0.2884 29 C21 7.8255 3.0384 -0.1846 C.3 1 noname -0.0055 30 C22 6.3454 1.6231 7.8042 C.3 1 noname 0.0713 31 C23 8.6107 1.4703 7.3734 C.3 1 noname 0.0713 32 C24 9.1264 3.0107 -1.0885 C.3 1 noname -0.0273 33 C25 6.9908 4.3609 -0.1106 C.3 1 noname -0.0273 34 O2 7.5528 2.4153 7.6788 O.3 1 noname -0.3721 35 C26 6.8206 0.4253 8.6487 C.3 1 noname -0.0229 36 C27 8.3448 0.3647 8.4062 C.3 1 noname -0.0229 37 C28 9.3063 4.3015 -1.9474 C.3 1 noname 0.0032 38 C29 7.9948 5.5111 0.0203 C.3 1 noname 0.0032 39 C30 8.9529 5.6536 -1.2313 C.3 1 noname 0.1684 40 O3 10.1916 6.3080 -0.9266 O.3 1 noname -0.3474 41 O4 8.4135 6.5601 -2.2165 O.3 1 noname -0.3474 42 C31 9.9133 7.7254 -0.8579 C.3 1 noname 0.0737 43 C32 8.7660 7.9220 -1.8632 C.3 1 noname 0.0737 44 H1 -0.5493 -1.4029 1.3064 H 1 noname 0.1385 45 H2 -1.9285 -2.2155 -0.3742 H 1 noname 0.1385 46 H3 1.2057 -1.6286 3.0575 H 1 noname 0.0639 47 H4 1.8011 0.1622 -0.9203 H 1 noname 0.0639 48 H5 -3.4107 -3.0563 -2.0163 H 1 noname 0.0639 49 H6 0.6057 -1.8410 -2.9340 H 1 noname 0.0639 50 H7 3.4044 -0.7228 3.8021 H 1 noname 0.0630 51 H8 4.0092 1.0698 -0.1725 H 1 noname 0.0630 52 H9 -3.7736 -3.6537 -4.3958 H 1 noname 0.0623 53 H10 0.2429 -2.4384 -5.3134 H 1 noname 0.0623 54 H11 -1.9468 -3.3448 -6.0443 H 1 noname 0.0622 55 H12 5.2800 1.9650 5.9574 H 1 noname 0.0462 56 H13 5.5081 0.1585 6.4563 H 1 noname 0.0462 57 H14 8.6078 -0.1567 5.9492 H 1 noname 0.0462 58 H15 9.0187 1.5487 5.2514 H 1 noname 0.0462 59 H16 9.4812 2.5895 4.0466 H 1 noname 0.0865 60 H17 7.2180 2.2578 -0.6425 H 1 noname 0.0527 61 H18 5.5355 2.1834 8.2713 H 1 noname 0.0616 62 H19 9.5934 1.9354 7.4512 H 1 noname 0.0616 63 H20 9.9738 2.9921 -0.4032 H 1 noname 0.0288 64 H21 8.9848 2.1991 -1.8022 H 1 noname 0.0288 65 H22 6.4845 4.4871 -1.0676 H 1 noname 0.0288 66 H23 6.4122 4.3362 0.8129 H 1 noname 0.0288 67 H24 6.6581 0.6718 9.6979 H 1 noname 0.0294 68 H25 6.3783 -0.4769 8.2260 H 1 noname 0.0294 69 H26 8.5720 -0.5918 7.9356 H 1 noname 0.0294 70 H27 8.8436 0.6483 9.3329 H 1 noname 0.0294 71 H28 10.3732 4.3562 -2.1641 H 1 noname 0.0322 72 H29 8.5888 4.2067 -2.7625 H 1 noname 0.0322 73 H30 7.3911 6.4180 0.0539 H 1 noname 0.0322 74 H31 8.6278 5.2459 0.8672 H 1 noname 0.0322 75 H32 9.5417 7.9296 0.1463 H 1 noname 0.0591 76 H33 10.7988 8.2430 -1.2270 H 1 noname 0.0591 77 H34 9.1581 8.3990 -2.7615 H 1 noname 0.0591 78 H35 7.9099 8.3549 -1.3457 H 1 noname 0.0591 @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 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 29 33 1 37 30 34 1 38 30 35 1 39 31 36 1 40 31 34 1 41 32 37 1 42 33 38 1 43 35 36 1 44 37 39 1 45 38 39 1 46 39 40 1 47 39 41 1 48 40 42 1 49 41 43 1 50 42 43 1 51 3 44 1 52 4 45 1 53 7 46 1 54 8 47 1 55 9 48 1 56 10 49 1 57 11 50 1 58 12 51 1 59 13 52 1 60 14 53 1 61 16 54 1 62 25 55 1 63 25 56 1 64 26 57 1 65 26 58 1 66 27 59 1 67 29 60 1 68 30 61 1 69 31 62 1 70 32 63 1 71 32 64 1 72 33 65 1 73 33 66 1 74 35 67 1 75 35 68 1 76 36 69 1 77 36 70 1 78 37 71 1 79 37 72 1 80 38 73 1 81 38 74 1 82 42 75 1 83 42 76 1 84 43 77 1 85 43 78 1 @SUBSTRUCTURE 1 noname 1