@MOLECULE 245503 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 5.3599 6.0484 2.2535 O.2 1 noname -0.2509 2 C1 4.5344 5.2953 2.8139 C.2 1 noname 0.1307 3 N1 4.7776 4.0068 3.1718 N.3 1 noname -0.1035 4 N2 3.2789 5.6452 3.1483 N.3 1 noname -0.1054 5 C2 3.6606 3.5442 3.7861 C.2 1 noname 0.0297 6 C3 5.9419 3.2128 2.8687 C.3 1 noname 0.0470 7 C4 2.7180 4.5702 3.7180 C.2 1 noname 0.0326 8 C5 2.6713 6.9003 2.9395 C.3 1 noname 0.0008 9 C6 3.3303 2.3103 4.3974 C.2 1 noname 0.0154 10 C7 7.3605 3.8396 3.1156 C.3 1 noname 0.0632 11 C8 5.8060 2.5241 1.4681 C.3 1 noname -0.0322 12 C9 1.3964 4.4094 4.1821 C.2 1 noname 0.0271 13 C10 1.9697 2.1581 4.8542 C.2 1 noname 0.0415 14 C11 4.2446 1.2503 4.6128 C.2 1 noname -0.0108 15 O2 8.3412 3.4015 2.1349 O.3 1 noname -0.3796 16 C12 6.5530 3.2383 0.3092 C.3 1 noname -0.0280 17 N3 1.0910 3.1932 4.7182 N.2 1 noname -0.2397 18 C13 1.4999 0.9723 5.4716 C.2 1 noname -0.0078 19 C14 3.8408 0.0405 5.2662 C.2 1 noname -0.0326 20 C15 7.9790 3.6992 0.7520 C.3 1 noname 0.0468 21 C16 2.4600 -0.0603 5.6615 C.2 1 noname -0.0274 22 C17 4.8087 -1.0278 5.5277 C.2 1 noname -0.0208 23 C18 4.4235 -2.2366 6.1959 C.2 1 noname 0.0165 24 C19 6.1937 -0.9089 5.1436 C.2 1 noname -0.0199 25 N4 5.3643 -3.2060 6.4187 N.2 1 noname -0.2232 26 C20 7.1747 -1.8974 5.3792 C.2 1 noname 0.0074 27 C21 6.6662 -3.0592 6.0221 C.2 1 noname 0.0575 28 O3 7.5070 -4.0863 6.2753 O.3 1 noname -0.2422 29 C22 7.4078 -4.9586 5.1605 C.3 1 noname 0.0563 30 C23 8.2252 -6.1543 5.5772 C.3 1 noname -0.0161 31 C24 8.3410 -7.1530 4.4114 C.3 1 noname 0.0004 32 N5 9.3552 -8.1509 4.6654 N.3 1 noname -0.3031 33 C25 9.1915 -9.3102 3.7333 C.3 1 noname -0.0018 34 C26 10.7199 -7.5296 4.8211 C.3 1 noname -0.0018 35 C27 10.5409 -10.0047 3.3463 C.3 1 noname -0.0403 36 C28 11.5682 -7.5640 3.5327 C.3 1 noname -0.0403 37 C29 11.7028 -9.0071 2.9970 C.3 1 noname -0.0509 38 H1 5.8275 2.5058 3.6904 H 1 noname 0.0500 39 H2 2.4484 7.3607 3.9020 H 1 noname 0.0404 40 H3 3.3489 7.5431 2.3775 H 1 noname 0.0404 41 H4 1.7468 6.7674 2.3775 H 1 noname 0.0404 42 H5 7.2757 4.9151 2.9601 H 1 noname 0.0583 43 H6 7.7289 3.4537 4.0661 H 1 noname 0.0583 44 H7 6.2891 1.5521 1.5682 H 1 noname 0.0284 45 H8 4.7485 2.5833 1.2106 H 1 noname 0.0284 46 H9 0.6414 5.1937 4.1286 H 1 noname 0.0857 47 H10 5.2730 1.3670 4.2709 H 1 noname 0.0636 48 H11 6.6976 2.4887 -0.4688 H 1 noname 0.0290 49 H12 5.9875 4.1449 0.0942 H 1 noname 0.0290 50 H13 0.4611 0.8610 5.7821 H 1 noname 0.0645 51 H14 7.9859 4.7882 0.7054 H 1 noname 0.0566 52 H15 8.6926 3.1239 0.1621 H 1 noname 0.0566 53 H16 2.1185 -0.9801 6.1363 H 1 noname 0.0629 54 H17 3.4050 -2.4205 6.5379 H 1 noname 0.0846 55 H18 6.5242 -0.0025 4.6364 H 1 noname 0.0631 56 H19 8.2196 -1.7759 5.0936 H 1 noname 0.0667 57 H20 6.3625 -5.2563 5.0778 H 1 noname 0.0573 58 H21 7.9023 -4.4667 4.3229 H 1 noname 0.0573 59 H22 9.2296 -5.7817 5.7783 H 1 noname 0.0303 60 H23 7.6598 -6.6501 6.3663 H 1 noname 0.0303 61 H24 7.4031 -7.7061 4.3602 H 1 noname 0.0431 62 H25 8.6960 -6.6004 3.5415 H 1 noname 0.0431 63 H26 8.6115 -10.0429 4.2944 H 1 noname 0.0430 64 H27 8.7864 -8.8801 2.8174 H 1 noname 0.0430 65 H28 10.5361 -6.4774 5.0385 H 1 noname 0.0430 66 H29 11.2410 -8.1533 5.5474 H 1 noname 0.0430 67 H30 10.8655 -10.5372 4.2403 H 1 noname 0.0279 68 H31 10.3364 -10.5554 2.4281 H 1 noname 0.0279 69 H32 11.0099 -7.0059 2.7811 H 1 noname 0.0279 70 H33 12.5711 -7.2442 3.8154 H 1 noname 0.0279 71 H34 12.5885 -9.4067 3.4909 H 1 noname 0.0267 72 H35 11.6831 -8.9051 1.9120 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 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 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 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 6 38 1 44 8 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 14 47 1 53 16 48 1 54 16 49 1 55 18 50 1 56 20 51 1 57 20 52 1 58 21 53 1 59 23 54 1 60 24 55 1 61 26 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 @SUBSTRUCTURE 1 noname 1