@MOLECULE DB02844 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 6.5097 0.2831 0.7280 S.3 1 noname -0.1268 2 C1 7.1352 1.8583 0.8593 C.2 1 noname -0.0340 3 C2 4.7115 0.3531 0.6851 C.3 1 noname 0.0268 4 C3 8.4504 2.0496 0.9083 C.2 1 noname -0.0464 5 C4 6.2472 2.9777 0.9170 C.3 1 noname -0.0221 6 C5 4.1486 -1.0646 0.5670 C.3 1 noname 0.0981 7 C6 9.3384 0.9302 0.8506 C.3 1 noname 0.0118 8 C7 5.8921 3.2724 2.3758 C.3 1 noname -0.0487 9 O1 4.5619 -1.8271 1.6747 O.3 1 noname -0.3499 10 C8 2.6197 -1.0109 0.6027 C.3 1 noname 0.1112 11 N1 10.1492 0.8881 2.0665 N.3 1 noname -0.3270 12 C9 4.9421 4.4701 2.4375 C.3 1 noname -0.0518 13 C10 3.5793 -2.8471 1.7316 C.3 1 noname 0.1589 14 O2 2.1048 -1.3295 -0.6818 O.3 1 noname -0.3874 15 C11 2.2441 -2.1132 1.5890 C.3 1 noname 0.1257 16 C12 4.5870 4.7647 3.8963 C.3 1 noname -0.0409 17 N2 3.7763 -3.6732 2.8821 N.3 1 noname 0.0257 18 O3 1.2899 -2.9783 0.9911 O.3 1 noname -0.3857 19 C13 3.6369 5.9624 3.9580 C.3 1 noname -0.0076 20 C14 4.9178 -4.3455 3.1520 C.2 1 noname 0.1238 21 C15 2.9206 -3.9175 3.9204 C.2 1 noname -0.0362 22 N3 3.2976 6.2439 5.3519 N.3 1 noname -0.3304 23 N4 6.0903 -4.4661 2.4581 N.2 1 noname -0.2441 24 C16 4.7130 -4.9485 4.4017 C.2 1 noname 0.0254 25 N5 3.4903 -4.6969 4.8554 N.2 1 noname -0.2172 26 C17 7.1217 -5.1854 3.0129 C.2 1 noname 0.0503 27 C18 5.7761 -5.6784 4.9674 C.2 1 noname 0.0729 28 N6 6.9325 -5.7583 4.2474 N.2 1 noname -0.2575 29 N7 5.6571 -6.2703 6.1637 N.3 1 noname -0.1031 30 H1 4.3386 0.7037 1.6474 H 1 noname 0.0411 31 H2 4.3888 0.8406 -0.2348 H 1 noname 0.0411 32 H3 8.7873 3.0829 0.9924 H 1 noname 0.0597 33 H4 6.8170 3.8239 0.5329 H 1 noname 0.0321 34 H5 5.3380 2.6571 0.4085 H 1 noname 0.0321 35 H6 4.5374 -1.5634 -0.3207 H 1 noname 0.0641 36 H7 8.7106 0.0392 0.8517 H 1 noname 0.0470 37 H8 10.0166 1.1181 0.0182 H 1 noname 0.0470 38 H9 5.3362 2.4104 2.7445 H 1 noname 0.0270 39 H10 6.8152 3.5772 2.8689 H 1 noname 0.0270 40 H11 2.1957 -0.0316 0.8244 H 1 noname 0.0657 41 H12 11.1569 0.8736 2.0012 H 1 noname 0.1187 42 H13 9.7015 0.8736 2.9717 H 1 noname 0.1187 43 H14 5.4980 5.3320 2.0687 H 1 noname 0.0267 44 H15 4.0190 4.1652 1.9444 H 1 noname 0.0267 45 H16 3.7063 -3.6031 0.9568 H 1 noname 0.0853 46 H17 2.0643 -2.2833 -0.7828 H 1 noname 0.2106 47 H18 1.7595 -1.7950 2.5121 H 1 noname 0.0674 48 H19 4.0310 3.9027 4.2651 H 1 noname 0.0279 49 H20 5.5100 5.0695 4.3894 H 1 noname 0.0279 50 H21 0.7926 -3.4293 1.6774 H 1 noname 0.2107 51 H22 4.1838 6.8347 3.6001 H 1 noname 0.0425 52 H23 2.7048 5.6679 3.4757 H 1 noname 0.0425 53 H24 1.9024 -3.5354 3.9943 H 1 noname 0.1016 54 H25 4.0303 6.3412 6.0403 H 1 noname 0.1184 55 H26 2.3305 6.3412 5.6265 H 1 noname 0.1184 56 H27 8.0688 -5.2990 2.4854 H 1 noname 0.1062 57 H28 6.4826 -6.4933 6.7012 H 1 noname 0.1258 58 H29 4.7418 -6.4933 6.5279 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 6 3 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 1 15 12 16 1 16 13 17 1 17 13 15 1 18 15 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 19 22 1 23 20 23 2 24 20 24 1 25 21 25 2 26 23 26 1 27 24 27 2 28 24 25 1 29 26 28 2 30 27 29 1 31 27 28 1 32 3 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 12 44 1 47 13 45 1 48 14 46 1 49 15 47 1 50 16 48 1 51 16 49 1 52 18 50 1 53 19 51 1 54 19 52 1 55 21 53 1 56 22 54 1 57 22 55 1 58 26 56 1 59 29 57 1 60 29 58 1 @SUBSTRUCTURE 1 noname 1