@MOLECULE 143099 50 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.4873 0.0318 -0.1049 O.3 1 noname -0.3533 2 C1 1.9162 1.3112 -0.2875 C.2 1 noname 0.1319 3 C2 0.1511 0.0868 0.0770 C.2 1 noname 0.0336 4 N1 0.8829 2.1738 -0.2254 N.2 1 noname -0.2002 5 N2 3.1913 1.6640 -0.4999 N.3 1 noname -0.0643 6 C3 -0.2099 1.4395 -0.0030 C.2 1 noname 0.0476 7 C4 -0.7633 -0.9712 0.3070 C.2 1 noname 0.0064 8 C5 -1.5531 1.8440 0.1382 C.2 1 noname 0.0242 9 C6 -2.1144 -0.5581 0.4492 C.2 1 noname -0.0125 10 C7 -2.5397 0.8217 0.3659 C.2 1 noname -0.0094 11 C8 -3.9401 1.1562 0.4719 C.2 1 noname 0.0331 12 N3 -4.8373 0.1164 0.4693 N.2 1 noname -0.1964 13 C9 -4.4699 2.4926 0.5433 C.2 1 noname -0.0007 14 C10 -6.1776 0.2906 0.4898 C.2 1 noname 0.0669 15 C11 -5.8646 2.7180 0.5733 C.2 1 noname 0.0063 16 N4 -7.0176 -0.7551 0.4230 N.2 1 noname -0.2055 17 C12 -6.7322 1.6049 0.5281 C.2 1 noname 0.0164 18 C13 -8.3674 -0.6073 0.3688 C.2 1 noname 0.0722 19 N5 -8.0846 1.7547 0.5015 N.2 1 noname -0.2211 20 N6 -9.0836 -1.7475 0.2008 N.3 1 noname -0.0868 21 C14 -8.9422 0.6915 0.4191 C.2 1 noname 0.0291 22 C15 -8.9896 -2.4745 -1.0476 C.3 1 noname 0.0090 23 C16 -9.8259 -2.3853 1.2648 C.3 1 noname 0.0090 24 C17 -10.0611 -3.5249 -0.8037 C.3 1 noname -0.0101 25 C18 -9.8980 -3.7898 0.6590 C.3 1 noname -0.0101 26 C19 -10.0763 -4.9327 -1.3776 C.3 1 noname 0.0023 27 C20 -11.0199 -4.7998 0.8768 C.3 1 noname 0.0023 28 N7 -10.9581 -5.6123 -0.3819 N.3 1 noname -0.3056 29 C21 -10.4210 -6.9382 -0.0802 C.3 1 noname -0.0133 30 H1 3.9052 0.9540 -0.5800 H 1 noname 0.1278 31 H2 3.4386 2.6400 -0.5800 H 1 noname 0.1278 32 H3 -0.4537 -2.0144 0.3692 H 1 noname 0.0651 33 H4 -1.8168 2.8997 0.0742 H 1 noname 0.0653 34 H5 -2.8577 -1.3345 0.6302 H 1 noname 0.0630 35 H6 -3.8005 3.3523 0.5753 H 1 noname 0.0646 36 H7 -6.2634 3.7308 0.6303 H 1 noname 0.0647 37 H8 -10.0174 0.8684 0.3949 H 1 noname 0.0873 38 H9 -9.3062 -1.8112 -1.8526 H 1 noname 0.0438 39 H10 -8.0118 -2.9543 -1.0895 H 1 noname 0.0438 40 H11 -9.2029 -2.3982 2.1592 H 1 noname 0.0438 41 H12 -10.8224 -1.9450 1.3011 H 1 noname 0.0438 42 H13 -10.9394 -3.0768 -1.2682 H 1 noname 0.0333 43 H14 -9.0290 -4.2624 1.1168 H 1 noname 0.0333 44 H15 -10.5888 -4.9176 -2.3395 H 1 noname 0.0433 45 H16 -9.0756 -5.3578 -1.2999 H 1 noname 0.0433 46 H17 -10.7477 -5.4466 1.7108 H 1 noname 0.0433 47 H18 -11.9702 -4.2660 0.8886 H 1 noname 0.0433 48 H19 -10.3672 -7.0711 1.0003 H 1 noname 0.0394 49 H20 -11.0726 -7.7001 -0.5080 H 1 noname 0.0394 50 H21 -9.4229 -7.0318 -0.5080 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 25 1 29 24 26 1 30 24 25 1 31 25 27 1 32 26 28 1 33 27 28 1 34 28 29 1 35 5 30 1 36 5 31 1 37 7 32 1 38 8 33 1 39 9 34 1 40 13 35 1 41 15 36 1 42 21 37 1 43 22 38 1 44 22 39 1 45 23 40 1 46 23 41 1 47 24 42 1 48 25 43 1 49 26 44 1 50 26 45 1 51 27 46 1 52 27 47 1 53 29 48 1 54 29 49 1 55 29 50 1 @SUBSTRUCTURE 1 noname 1