@MOLECULE 174565 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 3.4392 -0.1390 -5.8433 O.3 1 noname -0.3783 2 C1 2.1834 0.4083 -5.3507 C.3 1 noname 0.0625 3 C2 3.4544 -1.5648 -6.1693 C.3 1 noname 0.0600 4 C3 1.6893 -0.3795 -4.0949 C.3 1 noname 0.0380 5 C4 2.6533 -2.4576 -5.1740 C.3 1 noname 0.0299 6 N1 2.4031 -1.6723 -3.9845 N.3 1 noname -0.0528 7 C5 1.7790 0.6311 -2.9275 C.3 1 noname -0.0468 8 C6 2.9218 -2.1840 -2.8256 C.2 1 noname 0.0954 9 N2 4.2101 -2.6230 -2.7321 N.2 1 noname -0.2294 10 N3 2.1410 -2.2547 -1.7232 N.2 1 noname -0.2363 11 C7 4.7388 -3.0410 -1.5569 C.2 1 noname 0.0562 12 C8 2.5663 -2.7217 -0.5274 C.2 1 noname 0.0586 13 N4 6.0425 -3.4117 -1.4764 N.2 1 noname -0.1849 14 C9 3.9308 -3.0799 -0.3817 C.2 1 noname -0.0010 15 N5 1.6038 -2.7258 0.4484 N.3 1 noname -0.0851 16 C10 6.6231 -3.8028 -0.3019 C.2 1 noname 0.0440 17 C11 4.5190 -3.4671 0.8537 C.2 1 noname -0.0078 18 C12 1.4407 -1.6595 1.4573 C.3 1 noname 0.0365 19 C13 0.6611 -3.8194 0.3746 C.3 1 noname 0.0284 20 C14 7.9248 -4.3068 -0.4900 C.2 1 noname 0.0659 21 C15 5.8869 -3.8411 0.9129 C.2 1 noname 0.0086 22 C16 -0.0676 -1.3558 1.7595 C.3 1 noname 0.0625 23 C17 2.1282 -0.3078 1.1670 C.3 1 noname -0.0469 24 C18 -0.7839 -3.2579 0.2620 C.3 1 noname 0.0599 25 O2 8.8542 -3.6847 -1.2569 O.3 1 noname -0.3477 26 C19 8.3383 -5.6026 -0.1676 C.2 1 noname 0.0184 27 O3 -1.0174 -1.9210 0.8085 O.3 1 noname -0.3783 28 C20 9.7629 -4.6263 -1.5941 C.2 1 noname 0.0524 29 C21 9.4563 -5.8129 -0.9480 C.2 1 noname 0.0128 30 C22 10.8916 -4.4246 -2.4980 C.3 1 noname 0.0429 31 N6 10.3962 -4.0283 -3.8152 N.3 1 noname -0.3110 32 C23 11.5264 -3.8263 -4.7204 C.3 1 noname -0.0073 33 C24 11.0080 -3.4115 -6.0988 C.3 1 noname -0.0527 34 H1 2.4189 1.4243 -5.0338 H 1 noname 0.0582 35 H2 1.4642 0.2403 -6.1522 H 1 noname 0.0582 36 H3 2.9487 -1.6299 -7.1327 H 1 noname 0.0580 37 H4 4.5019 -1.8534 -6.0830 H 1 noname 0.0580 38 H5 0.6738 -0.7751 -4.1123 H 1 noname 0.0493 39 H6 1.6748 -2.6633 -5.6079 H 1 noname 0.0459 40 H7 3.2939 -3.2814 -4.8592 H 1 noname 0.0459 41 H8 1.8515 0.0905 -1.9837 H 1 noname 0.0247 42 H9 2.6617 1.2575 -3.0561 H 1 noname 0.0247 43 H10 0.8870 1.2575 -2.9198 H 1 noname 0.0247 44 H11 3.9168 -3.4773 1.7622 H 1 noname 0.0632 45 H12 1.9792 -2.1416 2.2732 H 1 noname 0.0492 46 H13 0.8928 -4.3405 -0.5544 H 1 noname 0.0459 47 H14 0.7459 -4.3410 1.3279 H 1 noname 0.0459 48 H15 6.3519 -4.1447 1.8509 H 1 noname 0.0646 49 H16 -0.3089 -1.8498 2.7007 H 1 noname 0.0582 50 H17 -0.2013 -0.2787 1.6593 H 1 noname 0.0582 51 H18 2.3776 0.1825 2.1080 H 1 noname 0.0247 52 H19 3.0394 -0.4793 0.5940 H 1 noname 0.0247 53 H20 1.4529 0.3276 0.5940 H 1 noname 0.0247 54 H21 -0.9884 -3.1454 -0.8027 H 1 noname 0.0580 55 H22 -1.4140 -3.9046 0.8726 H 1 noname 0.0580 56 H23 7.8865 -6.2984 0.5393 H 1 noname 0.0651 57 H24 10.0019 -6.7522 -1.0383 H 1 noname 0.0648 58 H25 11.4597 -3.5802 -2.1078 H 1 noname 0.0500 59 H26 11.3728 -5.3949 -2.6212 H 1 noname 0.0500 60 H27 9.4237 -3.9119 -4.0617 H 1 noname 0.1226 61 H28 12.0897 -2.9861 -4.3144 H 1 noname 0.0425 62 H29 12.0028 -4.8008 -4.8278 H 1 noname 0.0425 63 H30 10.7868 -4.3022 -6.6869 H 1 noname 0.0243 64 H31 10.1009 -2.8184 -5.9825 H 1 noname 0.0243 65 H32 11.7669 -2.8184 -6.6090 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 1 28 20 26 2 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 1 33 28 30 1 34 28 29 2 35 30 31 1 36 31 32 1 37 32 33 1 38 2 34 1 39 2 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 7 41 1 46 7 42 1 47 7 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 24 55 1 60 26 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 @SUBSTRUCTURE 1 noname 1