@MOLECULE 245526 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9414 -1.6709 -0.8903 O.2 1 noname -0.2509 2 C1 -1.1148 -1.0433 -0.1936 C.2 1 noname 0.1307 3 N1 -0.3340 -1.5987 0.7685 N.3 1 noname -0.1035 4 N2 -0.8746 0.2779 -0.2925 N.3 1 noname -0.1054 5 C2 0.4522 -0.6071 1.2596 C.2 1 noname 0.0297 6 C3 -0.3653 -2.9584 1.2546 C.3 1 noname 0.0491 7 C4 0.0599 0.5693 0.6201 C.2 1 noname 0.0326 8 C5 -1.4888 1.1801 -1.1851 C.3 1 noname 0.0008 9 C6 1.4909 -0.5776 2.2295 C.2 1 noname 0.0154 10 C7 -1.4089 -3.2558 2.3324 C.3 1 noname 0.0633 11 C8 -0.5571 -4.1451 0.3093 C.3 1 noname -0.0107 12 C9 0.5991 1.8266 0.9572 C.2 1 noname 0.0271 13 C10 2.0076 0.7234 2.5878 C.2 1 noname 0.0415 14 C11 2.0549 -1.7259 2.8172 C.2 1 noname -0.0108 15 O2 -1.2162 -4.6452 2.5740 O.3 1 noname -0.3796 16 C12 -1.1144 -5.2114 1.2638 C.3 1 noname 0.0484 17 N3 1.5412 1.8347 1.9455 N.2 1 noname -0.2397 18 C13 3.0127 0.8964 3.5768 C.2 1 noname -0.0078 19 C14 3.1070 -1.6072 3.7833 C.2 1 noname -0.0326 20 C15 3.5357 -0.2850 4.1567 C.2 1 noname -0.0274 21 C16 3.7271 -2.8058 4.3198 C.2 1 noname -0.0208 22 C17 2.9899 -4.0232 4.5155 C.2 1 noname 0.0165 23 C18 5.1277 -2.8147 4.6413 C.2 1 noname -0.0199 24 N4 3.6448 -5.1137 5.0004 N.2 1 noname -0.2232 25 C19 5.8121 -3.9369 5.1451 C.2 1 noname 0.0074 26 C20 4.9804 -5.0781 5.3230 C.2 1 noname 0.0575 27 O3 5.5120 -6.1953 5.8476 O.3 1 noname -0.2422 28 C21 5.2543 -6.1521 7.2552 C.3 1 noname 0.0563 29 C22 5.6438 -7.5378 7.7171 C.3 1 noname -0.0161 30 C23 5.6714 -7.5804 9.2477 C.3 1 noname 0.0004 31 N5 6.4441 -8.7337 9.7567 N.3 1 noname -0.3031 32 C24 6.0414 -9.0205 11.1647 C.3 1 noname -0.0018 33 C25 7.9031 -8.6809 9.4205 C.3 1 noname -0.0018 34 C26 7.1654 -9.5230 12.1470 C.3 1 noname -0.0403 35 C27 8.8399 -8.1739 10.5553 C.3 1 noname -0.0403 36 C28 8.5778 -8.8986 11.9125 C.3 1 noname -0.0509 37 H1 0.6754 -2.8508 1.5603 H 1 noname 0.0501 38 H2 -2.0133 1.9503 -0.6196 H 1 noname 0.0404 39 H3 -0.7284 1.6446 -1.8129 H 1 noname 0.0404 40 H4 -2.1997 0.6428 -1.8129 H 1 noname 0.0404 41 H5 -1.1401 -2.7297 3.2484 H 1 noname 0.0583 42 H6 -2.4066 -3.1384 1.9092 H 1 noname 0.0583 43 H7 -1.3324 -3.8878 -0.4123 H 1 noname 0.0307 44 H8 0.4239 -4.4702 -0.0374 H 1 noname 0.0307 45 H9 0.2995 2.7559 0.4728 H 1 noname 0.0857 46 H10 1.6775 -2.7056 2.5245 H 1 noname 0.0636 47 H11 -2.1363 -5.4381 0.9596 H 1 noname 0.0566 48 H12 -0.3793 -6.0122 1.3442 H 1 noname 0.0566 49 H13 3.3643 1.8841 3.8751 H 1 noname 0.0645 50 H14 4.3016 -0.1716 4.9240 H 1 noname 0.0629 51 H15 1.9269 -4.1202 4.2947 H 1 noname 0.0846 52 H16 5.7121 -1.9067 4.4927 H 1 noname 0.0631 53 H17 6.8776 -3.9235 5.3742 H 1 noname 0.0667 54 H18 5.9441 -5.4282 7.6889 H 1 noname 0.0573 55 H19 4.1793 -6.0258 7.3842 H 1 noname 0.0573 56 H20 4.8467 -8.2076 7.3945 H 1 noname 0.0303 57 H21 6.6657 -7.7026 7.3757 H 1 noname 0.0303 58 H22 6.2142 -6.6952 9.5790 H 1 noname 0.0431 59 H23 4.6460 -7.7464 9.5781 H 1 noname 0.0431 60 H24 5.7135 -8.0538 11.5468 H 1 noname 0.0430 61 H25 5.3289 -9.8403 11.0728 H 1 noname 0.0430 62 H26 8.1817 -9.7187 9.2375 H 1 noname 0.0430 63 H27 7.9746 -7.9477 8.6171 H 1 noname 0.0430 64 H28 6.8621 -9.1884 13.1390 H 1 noname 0.0279 65 H29 7.2819 -10.5874 11.9428 H 1 noname 0.0279 66 H30 9.8520 -8.4461 10.2558 H 1 noname 0.0279 67 H31 8.5818 -7.1270 10.7150 H 1 noname 0.0279 68 H32 8.6702 -8.1196 12.6692 H 1 noname 0.0267 69 H33 9.2639 -9.7456 11.9155 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 16 1 22 18 20 1 23 19 21 1 24 19 20 2 25 21 22 2 26 21 23 1 27 22 24 1 28 23 25 2 29 24 26 2 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 6 37 1 43 8 38 1 44 8 39 1 45 8 40 1 46 10 41 1 47 10 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 14 46 1 52 16 47 1 53 16 48 1 54 18 49 1 55 20 50 1 56 22 51 1 57 23 52 1 58 25 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 32 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 71 35 66 1 72 35 67 1 73 36 68 1 74 36 69 1 @SUBSTRUCTURE 1 noname 1