@MOLECULE 50308768 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 10.9957 -3.6427 1.3219 O.2 1 noname -0.2544 2 C1 11.2772 -4.8432 1.1167 C.2 1 noname 0.1203 3 N1 12.6430 -5.1914 1.0849 N.3 1 noname -0.1231 4 N2 10.2169 -5.7263 0.9383 N.3 1 noname -0.1235 5 C2 13.5787 -4.2159 1.2657 C.2 1 noname -0.0014 6 C3 8.9655 -5.2058 0.9089 C.2 1 noname -0.0032 7 C4 14.9156 -4.7334 1.2397 C.2 1 noname -0.0005 8 C5 13.2853 -2.7919 1.4680 C.2 1 noname -0.0005 9 C6 7.9994 -6.1366 1.3893 C.2 1 noname -0.0218 10 C7 8.6206 -3.8697 0.4568 C.2 1 noname -0.0218 11 C8 15.9701 -3.7865 1.4230 C.2 1 noname 0.0047 12 C9 14.3526 -1.8892 1.6455 C.2 1 noname 0.0047 13 C10 6.6490 -5.7184 1.4268 C.2 1 noname -0.0117 14 C11 7.2881 -3.4617 0.5108 C.2 1 noname -0.0117 15 N3 15.5987 -2.4676 1.6069 N.2 1 noname -0.2542 16 C12 6.3067 -4.3901 0.9943 C.2 1 noname -0.0180 17 C13 4.9405 -3.9681 1.0242 C.2 1 noname 0.0790 18 N4 4.6435 -2.6936 0.6464 N.2 1 noname -0.2469 19 N5 3.8920 -4.7707 1.3796 N.2 1 noname -0.2314 20 C14 3.4008 -2.1659 0.5635 C.2 1 noname 0.0924 21 C15 2.6144 -4.2976 1.3454 C.2 1 noname 0.1484 22 N6 3.3206 -0.9271 0.0319 N.3 1 noname -0.0765 23 C16 2.3357 -3.0020 0.9385 C.2 1 noname 0.0329 24 N7 1.4363 -4.8683 1.6300 N.3 1 noname 0.0746 25 C17 3.2636 0.2341 0.8914 C.3 1 noname 0.0282 26 C18 3.5090 -0.8470 -1.3956 C.3 1 noname 0.0282 27 N8 1.0079 -2.8434 0.9764 N.2 1 noname -0.1448 28 N9 0.5157 -3.9739 1.3966 N.2 1 noname -0.2137 29 C19 1.2307 -6.1840 2.0932 C.3 1 noname -0.0043 30 C20 4.1562 1.3994 0.3524 C.3 1 noname 0.0599 31 C21 4.8254 -0.0522 -1.6407 C.3 1 noname 0.0599 32 C22 0.3541 -6.9446 1.0962 C.3 1 noname -0.0473 33 O2 5.1037 1.0392 -0.7027 O.3 1 noname -0.3786 34 H1 12.9516 -6.1410 0.9323 H 1 noname 0.1385 35 H2 10.3525 -6.7216 0.8327 H 1 noname 0.1385 36 H3 15.1201 -5.7932 1.0882 H 1 noname 0.0655 37 H4 12.2676 -2.4019 1.4864 H 1 noname 0.0655 38 H5 8.2841 -7.1363 1.7174 H 1 noname 0.0639 39 H6 9.3646 -3.1703 0.0755 H 1 noname 0.0639 40 H7 17.0248 -4.0617 1.4226 H 1 noname 0.0839 41 H8 14.2234 -0.8182 1.8017 H 1 noname 0.0839 42 H9 5.8845 -6.4087 1.7832 H 1 noname 0.0630 43 H10 7.0237 -2.4550 0.1872 H 1 noname 0.0630 44 H11 2.2257 0.5640 0.8465 H 1 noname 0.0459 45 H12 3.6893 -0.0984 1.8382 H 1 noname 0.0459 46 H13 3.6547 -1.8717 -1.7374 H 1 noname 0.0459 47 H14 2.6739 -0.2590 -1.7764 H 1 noname 0.0459 48 H15 2.2182 -6.6456 2.0985 H 1 noname 0.0488 49 H16 0.6735 -6.0784 3.0240 H 1 noname 0.0488 50 H17 3.4854 2.1128 -0.1262 H 1 noname 0.0580 51 H18 4.7899 1.7178 1.1801 H 1 noname 0.0580 52 H19 5.6452 -0.7533 -1.4835 H 1 noname 0.0580 53 H20 4.7121 0.4469 -2.6031 H 1 noname 0.0580 54 H21 -0.3599 -7.5640 1.6390 H 1 noname 0.0247 55 H22 -0.1844 -6.2335 0.4697 H 1 noname 0.0247 56 H23 0.9821 -7.5780 0.4697 H 1 noname 0.0247 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 31 33 1 38 3 34 1 39 4 35 1 40 7 36 1 41 8 37 1 42 9 38 1 43 10 39 1 44 11 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 29 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 32 54 1 59 32 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1