@MOLECULE 111689 45 48 1 SMALL USER_CHARGES @ATOM 1 N1 -1.1487 -1.8333 2.8127 N.2 1 noname -0.2405 2 C1 -1.3506 -2.7412 1.8008 C.2 1 noname 0.0563 3 C2 0.0855 -1.3685 3.1605 C.2 1 noname 0.0408 4 N2 -2.6415 -3.1522 1.5522 N.3 1 noname -0.0840 5 C3 -0.2341 -3.2289 1.0469 C.2 1 noname 0.0219 6 N3 1.1488 -1.8456 2.4519 N.2 1 noname -0.2621 7 C4 -3.2417 -2.8205 0.2619 C.3 1 noname 0.0609 8 C5 -3.3824 -3.7835 2.6413 C.3 1 noname 0.0212 9 C6 -0.3631 -4.0793 0.0672 C.1 1 noname -0.0114 10 C7 1.0404 -2.7421 1.4247 C.2 1 noname 0.0307 11 C8 -4.6259 -3.3428 0.1292 C.2 1 noname -0.0465 12 C9 -4.5147 -4.7463 2.1664 C.3 1 noname -0.0453 13 C10 -0.5094 -4.8509 -0.8270 C.1 1 noname -0.0264 14 C11 2.2357 -3.1959 0.7199 C.3 1 noname 0.0410 15 N4 -5.5313 -2.9961 -0.7939 N.2 1 noname -0.2370 16 N5 -5.1916 -4.1604 1.0408 N.3 1 noname -0.0399 17 C12 -0.6659 -5.6783 -1.7846 C.2 1 noname -0.0258 18 C13 -6.6986 -3.5615 -0.4369 C.2 1 noname 0.0038 19 C14 -6.4911 -4.2959 0.7312 C.2 1 noname -0.0664 20 C15 -1.9790 -5.9988 -2.2353 C.2 1 noname 0.0130 21 C16 0.4805 -6.2766 -2.3962 C.2 1 noname -0.0243 22 C17 -7.4904 -5.0612 1.4712 C.3 1 noname 0.0170 23 N6 -2.0930 -6.8984 -3.2724 N.2 1 noname -0.2633 24 C18 0.3316 -7.2064 -3.4701 C.2 1 noname -0.0315 25 C19 -1.0012 -7.4951 -3.8857 C.2 1 noname 0.0173 26 N7 -1.2034 -8.3603 -4.8889 N.3 1 noname -0.1209 27 H1 0.2162 -0.6484 3.9682 H 1 noname 0.1062 28 H2 -3.3187 -1.7334 0.2404 H 1 noname 0.0516 29 H3 -2.6430 -3.3394 -0.4867 H 1 noname 0.0516 30 H4 -2.6412 -4.3928 3.1585 H 1 noname 0.0451 31 H5 -3.8645 -2.9547 3.1599 H 1 noname 0.0451 32 H6 -4.0508 -5.6557 1.7845 H 1 noname 0.0486 33 H7 -5.2639 -4.8067 2.9558 H 1 noname 0.0486 34 H8 2.9970 -3.4849 1.4445 H 1 noname 0.0296 35 H9 1.9854 -4.0528 0.0945 H 1 noname 0.0296 36 H10 2.6171 -2.3888 0.0945 H 1 noname 0.0296 37 H11 -7.6322 -3.4466 -0.9877 H 1 noname 0.0856 38 H12 -2.8773 -5.5650 -1.7960 H 1 noname 0.0853 39 H13 1.4785 -6.0211 -2.0400 H 1 noname 0.0637 40 H14 -7.3255 -4.9349 2.5412 H 1 noname 0.0293 41 H15 -8.4869 -4.7034 1.2124 H 1 noname 0.0293 42 H16 -7.4046 -6.1165 1.2124 H 1 noname 0.0293 43 H17 1.1927 -7.6727 -3.9488 H 1 noname 0.0656 44 H18 -2.1370 -8.6863 -5.0942 H 1 noname 0.1257 45 H19 -0.4221 -8.6863 -5.4397 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 2 16 11 16 1 17 12 16 1 18 13 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 19 2 24 19 22 1 25 20 23 1 26 21 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 3 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 12 32 1 36 12 33 1 37 14 34 1 38 14 35 1 39 14 36 1 40 18 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 22 42 1 46 24 43 1 47 26 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1