@MOLECULE 50362942 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 0.2768 2.2604 -1.4638 O.2 1 noname -0.2499 2 C1 0.6398 1.2372 -0.8443 C.2 1 noname 0.1387 3 N1 0.9490 0.0509 -1.4124 N.3 1 noname -0.0778 4 N2 0.7828 1.1480 0.4940 N.3 1 noname -0.0857 5 C2 1.3064 -0.7943 -0.4302 C.2 1 noname 0.0950 6 C3 0.7995 -0.2481 -2.7924 C.3 1 noname 0.0167 7 C4 1.2038 -0.0946 0.7640 C.2 1 noname 0.0852 8 N3 1.6452 -2.1162 -0.3618 N.2 1 noname -0.1998 9 C5 -0.6219 -0.8398 -3.0647 C.3 1 noname -0.0232 10 N4 1.4923 -0.6918 1.9571 N.2 1 noname -0.2042 11 C6 1.9260 -2.7781 0.8232 C.2 1 noname 0.0501 12 C7 -0.8901 -0.9595 -4.6061 C.3 1 noname -0.0254 13 C8 -0.9007 -2.1204 -2.1920 C.3 1 noname -0.0254 14 C9 1.8548 -2.0046 2.0242 C.2 1 noname 0.0381 15 C10 2.2699 -4.1758 0.8061 C.2 1 noname -0.0145 16 C11 -1.6511 -2.2740 -5.0063 C.3 1 noname 0.0470 17 C12 -0.6405 -3.4282 -2.9908 C.3 1 noname 0.0470 18 C13 1.6549 -5.0421 -0.1631 C.2 1 noname -0.0121 19 C14 3.2291 -4.7165 1.7410 C.2 1 noname -0.0131 20 O2 -1.3164 -3.4895 -4.2705 O.3 1 noname -0.3812 21 C15 2.0220 -6.4120 -0.1372 C.2 1 noname -0.0852 22 C16 3.5966 -6.0859 1.7682 C.2 1 noname -0.0016 23 N5 1.6253 -7.4417 -0.8960 N.3 1 noname -0.0430 24 C17 2.9508 -6.8934 0.7993 C.2 1 noname 0.0084 25 C18 2.2836 -8.5315 -0.4420 C.2 1 noname -0.0146 26 N6 3.0919 -8.2084 0.5908 N.2 1 noname -0.2504 27 N7 2.1522 -9.7653 -0.9480 N.3 1 noname -0.0978 28 C19 2.5261 -9.7580 -2.3074 C.3 1 noname -0.0089 29 H1 0.6070 1.8777 1.1698 H 1 noname 0.1401 30 H2 0.8714 0.7151 -3.2975 H 1 noname 0.0443 31 H3 1.5374 -1.0249 -2.9926 H 1 noname 0.0443 32 H4 -1.3812 -0.1376 -2.7206 H 1 noname 0.0318 33 H5 -1.5598 -0.1372 -4.8577 H 1 noname 0.0293 34 H6 0.0912 -1.0265 -5.0759 H 1 noname 0.0293 35 H7 -0.1694 -2.1102 -1.3837 H 1 noname 0.0293 36 H8 -1.9663 -2.1138 -1.9630 H 1 noname 0.0293 37 H9 2.0801 -2.4219 3.0056 H 1 noname 0.0863 38 H10 -2.7016 -2.1110 -4.7660 H 1 noname 0.0566 39 H11 -1.3556 -2.5054 -6.0297 H 1 noname 0.0566 40 H12 0.4195 -3.4431 -3.2440 H 1 noname 0.0566 41 H13 -1.0752 -4.2461 -2.4161 H 1 noname 0.0566 42 H14 0.9346 -4.6727 -0.8931 H 1 noname 0.0650 43 H15 3.7020 -4.0543 2.4662 H 1 noname 0.0630 44 H16 4.3194 -6.4867 2.4789 H 1 noname 0.0646 45 H17 0.9629 -7.4041 -1.6575 H 1 noname 0.1553 46 H18 1.8309 -10.5543 -0.4054 H 1 noname 0.1305 47 H19 2.6239 -10.7838 -2.6628 H 1 noname 0.0396 48 H20 1.7637 -9.2424 -2.8913 H 1 noname 0.0396 49 H21 3.4799 -9.2424 -2.4192 H 1 noname 0.0396 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 1 26 21 24 2 27 22 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 25 26 2 32 27 28 1 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 22 44 1 49 23 45 1 50 27 46 1 51 28 47 1 52 28 48 1 53 28 49 1 @SUBSTRUCTURE 1 noname 1