@MOLECULE DB01090 49 50 1 SMALL USER_CHARGES @ATOM 1 N1 -3.6007 -0.4200 2.1050 N.4 1 noname 0.0105 2 C1 -3.5024 -1.2638 0.9167 C.3 1 noname -0.0100 3 C2 -4.1008 -1.3761 3.1097 C.3 1 noname -0.0100 4 C3 -2.2598 0.0824 2.4539 C.3 1 noname -0.0103 5 C4 -4.6153 0.6199 1.9407 C.3 1 noname -0.0211 6 C5 -4.8302 -2.0320 0.9300 C.3 1 noname 0.0016 7 C6 -5.1371 -2.2467 2.4106 C.3 1 noname 0.0016 8 C7 -2.2899 1.0858 3.6199 C.3 1 noname -0.0042 9 C8 -0.8775 1.4796 3.9771 C.3 1 noname -0.0411 10 C9 -1.0307 2.4374 5.1373 C.3 1 noname -0.0042 11 C10 0.3598 2.8627 5.6128 C.3 1 noname -0.0103 12 N2 0.2986 3.8267 6.7325 N.4 1 noname 0.0105 13 C11 1.6533 4.2716 7.0354 C.3 1 noname -0.0100 14 C12 -0.0931 3.2412 8.0254 C.3 1 noname -0.0100 15 C13 -0.5833 4.9662 6.4855 C.3 1 noname -0.0211 16 C14 1.4088 5.0365 8.3545 C.3 1 noname 0.0016 17 C15 0.2968 4.2792 9.0750 C.3 1 noname 0.0016 18 H1 -3.4854 -0.6045 0.0489 H 1 noname 0.0940 19 H2 -2.6866 -1.9673 1.0827 H 1 noname 0.0940 20 H3 -3.2599 -2.0127 3.3850 H 1 noname 0.0940 21 H4 -4.6147 -0.7917 3.8728 H 1 noname 0.0940 22 H5 -1.7069 -0.7904 2.8010 H 1 noname 0.0940 23 H6 -1.9194 0.6288 1.5743 H 1 noname 0.0940 24 H7 -4.9480 0.9609 2.9210 H 1 noname 0.0902 25 H8 -4.1900 1.4585 1.3893 H 1 noname 0.0902 26 H9 -5.4641 0.2154 1.3893 H 1 noname 0.0902 27 H10 -5.6000 -1.3763 0.5232 H 1 noname 0.0335 28 H11 -4.6551 -3.0102 0.4822 H 1 noname 0.0335 29 H12 -4.9237 -3.2875 2.6540 H 1 noname 0.0335 30 H13 -6.1230 -1.8299 2.6167 H 1 noname 0.0335 31 H14 -2.7794 1.9884 3.2542 H 1 noname 0.0332 32 H15 -2.6925 0.5600 4.4857 H 1 noname 0.0332 33 H16 -0.3666 0.5895 4.3442 H 1 noname 0.0272 34 H17 -0.4648 2.0371 3.1362 H 1 noname 0.0272 35 H18 -1.5222 3.3281 4.7458 H 1 noname 0.0332 36 H19 -1.4895 1.8746 5.9501 H 1 noname 0.0332 37 H20 0.8395 1.9725 6.0197 H 1 noname 0.0940 38 H21 0.8236 3.4027 4.7874 H 1 noname 0.0940 39 H22 2.2583 3.3873 7.2354 H 1 noname 0.0940 40 H23 1.9554 4.9744 6.2589 H 1 noname 0.0940 41 H24 -1.1796 3.1533 8.0206 H 1 noname 0.0940 42 H25 0.5246 2.3559 8.1760 H 1 noname 0.0940 43 H26 -0.9088 5.3867 7.4370 H 1 noname 0.0902 44 H27 -0.0456 5.7255 5.9177 H 1 noname 0.0902 45 H28 -1.4532 4.6361 5.9177 H 1 noname 0.0902 46 H29 2.3095 4.9473 8.9619 H 1 noname 0.0335 47 H30 1.0188 6.0219 8.0995 H 1 noname 0.0335 48 H31 -0.5446 4.9569 9.2193 H 1 noname 0.0335 49 H32 0.7309 3.7597 9.9293 H 1 noname 0.0335 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 6 7 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 16 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 13 39 1 41 13 40 1 42 14 41 1 43 14 42 1 44 15 43 1 45 15 44 1 46 15 45 1 47 16 46 1 48 16 47 1 49 17 48 1 50 17 49 1 @SUBSTRUCTURE 1 noname 1