@MOLECULE 51 54 1 SMALL USER_CHARGES @ATOM 1 C1 -4.0330 -4.7835 1.9239 C.3 1 noname -0.0388 2 C2 -2.7106 -4.7481 1.2555 C.2 1 noname -0.0379 3 C3 -2.1759 -5.9000 0.6417 C.2 1 noname -0.0497 4 N1 -0.9301 -5.8980 0.0686 N.3 1 noname 0.0826 5 C4 -0.4166 -7.0247 -0.5299 C.2 1 noname 0.0786 6 O1 -1.0533 -8.1046 -0.5942 O.2 1 noname -0.2853 7 C5 0.8712 -7.0178 -1.0997 C.2 1 noname 0.0736 8 C6 1.6574 -5.8421 -1.0639 C.2 1 noname -0.0211 9 N2 1.0707 -4.7812 -0.4516 N.2 1 noname -0.2201 10 C7 -0.1627 -4.7525 0.1110 C.2 1 noname 0.0093 11 C8 -0.6149 -3.5595 0.7369 C.2 1 noname 0.0075 12 C9 -1.9240 -3.5790 1.2683 C.2 1 noname -0.0228 13 C10 0.2467 -2.3327 0.8945 C.3 1 noname 0.0369 14 C11 0.5268 -2.0361 2.3950 C.3 1 noname -0.0451 15 N3 -0.3474 -1.1866 0.2645 N.3 1 noname -0.1407 16 C12 0.2291 0.0459 0.0923 C.2 1 noname -0.0356 17 C13 -0.6357 1.1622 0.0652 C.2 1 noname -0.0693 18 C14 -0.1266 2.4664 -0.0828 C.2 1 noname -0.0653 19 C15 1.2567 2.6692 -0.2279 C.2 1 noname -0.0926 20 C16 2.1317 1.5697 -0.2018 C.2 1 noname -0.0653 21 C17 1.6224 0.2668 -0.0446 C.2 1 noname -0.0693 22 N4 2.9423 -5.6862 -1.5975 N.3 1 noname -0.1063 23 C18 3.6437 -4.4058 -1.5488 C.3 1 noname 0.0281 24 C19 5.0501 -4.5739 -0.9238 C.3 1 noname 0.0599 25 O2 5.7889 -5.6021 -1.6089 O.3 1 noname -0.3786 26 C20 5.1070 -6.8735 -1.6156 C.3 1 noname 0.0599 27 C21 3.6966 -6.7492 -2.2460 C.3 1 noname 0.0281 28 H1 -3.8939 -4.7798 3.0050 H 1 noname 0.0280 29 H2 -4.6126 -3.9087 1.6292 H 1 noname 0.0280 30 H3 -4.5650 -5.6880 1.6292 H 1 noname 0.0280 31 H4 -2.7474 -6.8276 0.6090 H 1 noname 0.0764 32 H5 1.2592 -7.9222 -1.5683 H 1 noname 0.0709 33 H6 -2.3382 -2.6677 1.6997 H 1 noname 0.0630 34 H7 1.1675 -2.5017 0.3361 H 1 noname 0.0517 35 H8 0.6281 -2.9756 2.9383 H 1 noname 0.0250 36 H9 1.4491 -1.4624 2.4860 H 1 noname 0.0250 37 H10 -0.3007 -1.4624 2.8125 H 1 noname 0.0250 38 H11 -1.2858 -1.2558 -0.1025 H 1 noname 0.1287 39 H12 -1.7116 1.0151 0.1599 H 1 noname 0.0639 40 H13 -0.8042 3.3201 -0.0851 H 1 noname 0.0623 41 H14 1.6500 3.6771 -0.3604 H 1 noname 0.0622 42 H15 3.2054 1.7275 -0.3034 H 1 noname 0.0623 43 H16 2.3119 -0.5772 -0.0287 H 1 noname 0.0639 44 H17 3.7801 -4.1096 -2.5889 H 1 noname 0.0459 45 H18 3.0583 -3.7792 -0.8759 H 1 noname 0.0459 46 H19 5.6065 -3.6538 -1.1027 H 1 noname 0.0580 47 H20 4.9207 -4.9435 0.0934 H 1 noname 0.0580 48 H21 5.7048 -7.5130 -2.2652 H 1 noname 0.0580 49 H22 4.9783 -7.1324 -0.5646 H 1 noname 0.0580 50 H23 3.8234 -6.4266 -3.2794 H 1 noname 0.0459 51 H24 3.1531 -7.6677 -2.0245 H 1 noname 0.0459 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 2 8 8 9 1 9 9 10 2 10 4 10 1 11 10 11 1 12 11 12 2 13 2 12 1 14 11 13 1 15 13 14 1 16 13 15 1 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 19 20 1 22 20 21 2 23 16 21 1 24 8 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 22 27 1 31 1 28 1 32 1 29 1 33 1 30 1 34 3 31 1 35 7 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1