@MOLECULE 109374190 76 75 1 SMALL USER_CHARGES @ATOM 1 O1 9.7066 -6.9755 0.4945 O.2 1 noname -0.2949 2 O2 11.1180 -2.7499 1.9753 O.3 1 noname -0.2147 3 O3 9.0596 -3.5877 2.0756 O.2 1 noname -0.2505 4 N1 9.2320 -4.8860 -0.3698 N.3 1 noname -0.0654 5 C1 1.6982 -3.9936 0.0678 C.3 1 noname -0.0533 6 C2 0.2646 -4.4699 0.2967 C.3 1 noname -0.0533 7 C3 2.6032 -5.1843 0.3466 C.3 1 noname -0.0533 8 C4 -0.6749 -3.2994 0.0317 C.3 1 noname -0.0533 9 C5 4.0594 -4.7837 0.1493 C.3 1 noname -0.0533 10 C6 -2.1162 -3.7574 0.2576 C.3 1 noname -0.0530 11 C7 4.9182 -6.0356 0.4729 C.3 1 noname -0.0528 12 C8 -3.0159 -2.5494 -0.0237 C.3 1 noname -0.0498 13 C9 6.3628 -5.6225 0.1831 C.3 1 noname -0.0450 14 C10 -4.4606 -2.9758 0.1806 C.3 1 noname -0.0350 15 C11 -8.6207 -4.6566 2.2557 C.3 1 noname -0.0530 16 C12 -9.3812 -4.4970 3.5743 C.3 1 noname -0.0533 17 C13 -8.1161 -3.2665 1.8548 C.3 1 noname -0.0498 18 C14 -9.9282 -5.8634 3.9855 C.3 1 noname -0.0533 19 C15 7.4451 -6.6958 0.3817 C.3 1 noname 0.0214 20 C16 -7.3706 -3.3426 0.4706 C.3 1 noname -0.0350 21 C17 -10.7053 -5.7132 5.3023 C.3 1 noname -0.0535 22 C18 -5.3904 -1.9083 -0.1029 C.2 1 noname -0.0885 23 C19 -6.7077 -2.0919 -0.0255 C.2 1 noname -0.0885 24 C20 -11.2703 -7.0773 5.7375 C.3 1 noname -0.0561 25 C21 8.8264 -6.1583 0.1055 C.2 1 noname 0.0438 26 C22 -12.0497 -6.9338 7.0550 C.3 1 noname -0.0654 27 C23 10.4085 -4.2670 0.1932 C.3 1 noname 0.0915 28 C24 8.5486 -4.0571 -1.3473 C.3 1 noname -0.0052 29 C25 10.1459 -3.5486 1.4615 C.2 1 noname 0.1425 30 H1 1.9331 -3.1669 0.7458 H 1 noname 0.0266 31 H2 1.8205 -3.6497 -0.9646 H 1 noname 0.0266 32 H3 0.1396 -4.8191 1.3294 H 1 noname 0.0266 33 H4 0.0253 -5.2991 -0.3810 H 1 noname 0.0266 34 H5 2.4729 -5.5201 1.3735 H 1 noname 0.0266 35 H6 2.3689 -5.9962 -0.3406 H 1 noname 0.0266 36 H7 -0.4422 -2.4722 0.7110 H 1 noname 0.0266 37 H8 -0.5574 -2.9529 -1.0010 H 1 noname 0.0266 38 H9 4.3205 -3.9562 0.8115 H 1 noname 0.0266 39 H10 4.2146 -4.4507 -0.8787 H 1 noname 0.0266 40 H11 -2.2404 -4.1076 1.2889 H 1 noname 0.0267 41 H12 -2.3533 -4.5873 -0.4183 H 1 noname 0.0267 42 H13 4.7691 -6.3508 1.5092 H 1 noname 0.0267 43 H14 4.6165 -6.8727 -0.1642 H 1 noname 0.0267 44 H15 -2.7774 -1.7305 0.6632 H 1 noname 0.0270 45 H16 -2.8824 -2.2121 -1.0564 H 1 noname 0.0270 46 H17 6.6074 -4.7550 0.7730 H 1 noname 0.0271 47 H18 6.3484 -5.3710 -0.8707 H 1 noname 0.0271 48 H19 -9.2775 -5.0489 1.4756 H 1 noname 0.0267 49 H20 -7.7848 -5.3510 2.3910 H 1 noname 0.0267 50 H21 -10.2031 -3.7857 3.4396 H 1 noname 0.0266 51 H22 -8.7082 -4.1096 4.3482 H 1 noname 0.0266 52 H23 -4.5749 -3.3035 1.2181 H 1 noname 0.0309 53 H24 -4.6583 -3.8219 -0.4866 H 1 noname 0.0309 54 H25 -8.9439 -2.5593 1.7754 H 1 noname 0.0270 55 H26 -7.4232 -2.9037 2.6214 H 1 noname 0.0270 56 H27 -10.5897 -6.2417 3.2004 H 1 noname 0.0266 57 H28 -9.0990 -6.5652 4.1164 H 1 noname 0.0266 58 H29 7.4003 -7.0423 1.4175 H 1 noname 0.0361 59 H30 7.2595 -7.5704 -0.2353 H 1 noname 0.0361 60 H31 -8.0618 -3.6891 -0.3025 H 1 noname 0.0309 61 H32 -6.6632 -4.1707 0.5972 H 1 noname 0.0309 62 H33 -11.5197 -4.9964 5.1579 H 1 noname 0.0266 63 H34 -10.0337 -5.3201 6.0720 H 1 noname 0.0266 64 H35 -5.0551 -1.0042 -0.3538 H 1 noname 0.0572 65 H36 -7.2900 -1.3199 -0.2454 H 1 noname 0.0572 66 H37 -11.9341 -7.4661 4.9591 H 1 noname 0.0264 67 H38 -10.4503 -7.7894 5.8720 H 1 noname 0.0264 68 H39 -12.4439 -7.9046 7.3518 H 1 noname 0.0230 69 H40 -12.8794 -6.2357 6.9246 H 1 noname 0.0230 70 H41 -11.3899 -6.5603 7.8410 H 1 noname 0.0230 71 H42 10.8383 -3.5041 -0.4611 H 1 noname 0.0543 72 H43 11.2294 -4.9880 0.3660 H 1 noname 0.0543 73 H44 7.7456 -3.4411 -0.8945 H 1 noname 0.0399 74 H45 8.1251 -4.6897 -2.1275 H 1 noname 0.0399 75 H46 9.2622 -3.3376 -1.7487 H 1 noname 0.0399 76 H47 10.9896 -2.2735 2.7936 H 1 noname 0.2213 @BOND 1 1 25 2 2 2 29 1 3 2 76 1 4 3 29 2 5 4 25 1 6 4 27 1 7 4 28 1 8 5 6 1 9 5 7 1 10 5 30 1 11 5 31 1 12 6 8 1 13 6 32 1 14 6 33 1 15 7 9 1 16 7 34 1 17 7 35 1 18 8 10 1 19 8 36 1 20 8 37 1 21 9 11 1 22 9 38 1 23 9 39 1 24 10 12 1 25 10 40 1 26 10 41 1 27 11 13 1 28 11 42 1 29 11 43 1 30 12 14 1 31 12 44 1 32 12 45 1 33 13 19 1 34 13 46 1 35 13 47 1 36 14 22 1 37 14 52 1 38 14 53 1 39 15 16 1 40 15 17 1 41 15 48 1 42 15 49 1 43 16 18 1 44 16 50 1 45 16 51 1 46 17 20 1 47 17 54 1 48 17 55 1 49 18 21 1 50 18 56 1 51 18 57 1 52 19 25 1 53 19 58 1 54 19 59 1 55 20 23 1 56 20 60 1 57 20 61 1 58 21 24 1 59 21 62 1 60 21 63 1 61 22 23 2 62 22 64 1 63 23 65 1 64 24 26 1 65 24 66 1 66 24 67 1 67 26 68 1 68 26 69 1 69 26 70 1 70 27 29 1 71 27 71 1 72 27 72 1 73 28 73 1 74 28 74 1 75 28 75 1 @SUBSTRUCTURE 1 noname 1