@MOLECULE 178253 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 7.0056 1.3795 -3.4782 O.2 1 noname -0.2885 2 C1 6.3234 2.3822 -3.7808 C.2 1 noname 0.0377 3 N1 6.8042 3.4215 -4.7198 N.3 1 noname -0.0628 4 C2 4.9823 2.6220 -3.2331 C.2 1 noname 0.0420 5 C3 6.1511 3.2791 -6.0393 C.3 1 noname 0.0351 6 C4 7.7551 4.4121 -4.3995 C.3 1 noname -0.0053 7 C5 3.8198 3.0175 -3.9617 C.2 1 noname 0.1075 8 C6 4.8911 2.3636 -1.8582 C.2 1 noname 0.0737 9 C7 4.7301 3.8939 -6.0287 C.3 1 noname 0.0843 10 O2 3.7776 3.0383 -5.3494 O.3 1 noname -0.2253 11 N2 2.6641 3.2773 -3.2549 N.2 1 noname -0.2069 12 N3 3.7088 2.5949 -1.2584 N.2 1 noname -0.2357 13 C8 5.9818 1.8861 -1.1409 C.2 1 noname -0.0278 14 C9 4.2666 4.1317 -7.4673 C.3 1 noname -0.0342 15 C10 4.8126 5.1945 -5.2271 C.3 1 noname -0.0342 16 C11 2.5958 3.0838 -1.8937 C.2 1 noname 0.1039 17 C12 5.8629 1.6385 0.2217 C.2 1 noname -0.0201 18 C13 7.1912 1.6561 -1.7862 C.2 1 noname -0.0201 19 N4 1.4640 3.3562 -1.1508 N.3 1 noname -0.0527 20 C14 6.9536 1.1609 0.9390 C.2 1 noname -0.0253 21 C15 8.2819 1.1785 -1.0689 C.2 1 noname -0.0253 22 C16 0.6018 4.5012 -1.4838 C.3 1 noname 0.0325 23 C17 1.1905 2.4542 -0.0240 C.3 1 noname 0.0325 24 C18 8.1631 0.9309 0.2937 C.2 1 noname -0.0065 25 C19 -0.2702 4.9509 -0.2502 C.3 1 noname 0.0713 26 C20 0.3053 3.1374 1.0669 C.3 1 noname 0.0713 27 N5 9.2145 0.4706 0.9852 N.3 1 noname -0.1351 28 O3 0.4362 4.5775 0.9597 O.3 1 noname -0.3721 29 C21 -1.5753 4.1408 -0.1104 C.3 1 noname -0.0229 30 C22 -1.1854 2.9276 0.7621 C.3 1 noname -0.0229 31 C23 10.1306 -0.2972 0.3794 C.2 1 noname 0.0375 32 O4 11.1114 -0.7267 1.0245 O.2 1 noname -0.2749 33 N6 9.9952 -0.6046 -0.9178 N.3 1 noname -0.0607 34 C24 10.9592 -1.4125 -1.5552 C.3 1 noname -0.0076 35 H1 6.7534 3.8699 -6.7295 H 1 noname 0.0465 36 H2 6.0377 2.2064 -6.1958 H 1 noname 0.0465 37 H3 7.8385 4.4990 -3.3162 H 1 noname 0.0399 38 H4 8.7230 4.1352 -4.8174 H 1 noname 0.0399 39 H5 7.4390 5.3679 -4.8174 H 1 noname 0.0399 40 H6 4.1075 3.1730 -7.9609 H 1 noname 0.0260 41 H7 3.3339 4.6958 -7.4600 H 1 noname 0.0260 42 H8 5.0281 4.6958 -8.0059 H 1 noname 0.0260 43 H9 4.7981 4.9660 -4.1614 H 1 noname 0.0260 44 H10 5.7374 5.7157 -5.4744 H 1 noname 0.0260 45 H11 3.9610 5.8284 -5.4744 H 1 noname 0.0260 46 H12 4.9145 1.8189 0.7277 H 1 noname 0.0630 47 H13 7.2844 1.8502 -2.8548 H 1 noname 0.0630 48 H14 6.8604 0.9668 2.0075 H 1 noname 0.0639 49 H15 9.2303 0.9981 -1.5750 H 1 noname 0.0639 50 H16 1.2890 5.3152 -1.7145 H 1 noname 0.0462 51 H17 -0.0792 4.1294 -2.2493 H 1 noname 0.0462 52 H18 0.6092 1.6360 -0.4492 H 1 noname 0.0462 53 H19 2.1640 2.2557 0.4243 H 1 noname 0.0462 54 H20 -0.4496 6.0233 -0.3265 H 1 noname 0.0616 55 H21 0.6154 2.7800 2.0488 H 1 noname 0.0616 56 H22 9.3165 0.7022 1.9629 H 1 noname 0.1384 57 H23 -2.2838 4.7455 0.4557 H 1 noname 0.0294 58 H24 -1.8442 3.7687 -1.0990 H 1 noname 0.0294 59 H25 -1.2762 2.0308 0.1492 H 1 noname 0.0294 60 H26 -1.7306 3.0022 1.7030 H 1 noname 0.0294 61 H27 9.1886 -0.2373 -1.4020 H 1 noname 0.1320 62 H28 11.5636 -1.9190 -0.8027 H 1 noname 0.0397 63 H29 10.4579 -2.1535 -2.1777 H 1 noname 0.0397 64 H30 11.6012 -0.7893 -2.1777 H 1 noname 0.0397 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 2 17 12 16 1 18 13 17 2 19 13 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 30 1 36 31 32 2 37 31 33 1 38 33 34 1 39 5 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 6 39 1 44 14 40 1 45 14 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 23 53 1 58 25 54 1 59 26 55 1 60 27 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 34 64 1 @SUBSTRUCTURE 1 noname 1