@MOLECULE 127417 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.7504 0.1042 1.6658 O.2 1 noname -0.2509 2 C1 5.5229 0.3394 1.6876 C.2 1 noname 0.1315 3 N1 4.8820 1.1595 0.8118 N.3 1 noname -0.0966 4 N2 4.6640 -0.1859 2.5806 N.3 1 noname -0.1028 5 C2 3.5816 1.1503 1.1663 C.2 1 noname 0.0662 6 C3 5.4368 1.8931 -0.3069 C.3 1 noname 0.0261 7 C4 3.4676 0.3292 2.2915 C.2 1 noname 0.0538 8 C5 4.9672 -1.0968 3.6133 C.3 1 noname 0.0008 9 C6 2.4436 1.7639 0.6227 C.2 1 noname 0.0551 10 C7 5.6642 3.4169 0.0165 C.3 1 noname -0.0232 11 C8 6.5435 1.1391 -1.1293 C.3 1 noname -0.0232 12 C9 2.2382 0.1517 2.9558 C.2 1 noname 0.0381 13 N3 2.4229 2.4661 -0.5368 N.2 1 noname -0.2133 14 C10 1.2128 1.5880 1.3259 C.2 1 noname 0.0304 15 C11 6.9630 4.0110 -0.5972 C.3 1 noname 0.0073 16 C12 7.9463 1.5986 -0.6589 C.3 1 noname 0.0073 17 N4 1.1706 0.8124 2.4429 N.2 1 noname -0.2293 18 C13 1.2641 3.0043 -1.0453 C.2 1 noname 0.0274 19 C14 0.0087 2.1592 0.8798 C.2 1 noname 0.0059 20 N5 8.1448 3.0868 -0.6252 N.3 1 noname -0.0711 21 C15 1.3070 3.6739 -2.3046 C.2 1 noname 0.0192 22 C16 0.0301 2.8814 -0.3205 C.2 1 noname 0.0014 23 C17 9.3856 3.5928 -0.6201 C.2 1 noname 0.0404 24 C18 2.4727 4.3682 -2.7373 C.2 1 noname 0.0454 25 C19 0.2065 3.7035 -3.2250 C.2 1 noname 0.0454 26 O2 10.3731 2.8268 -0.6433 O.2 1 noname -0.2964 27 C20 9.5841 5.0389 -0.5874 C.3 1 noname 0.0097 28 N6 2.5017 5.0178 -3.9400 N.2 1 noname -0.1854 29 N7 0.2692 4.3719 -4.4132 N.2 1 noname -0.1854 30 C21 1.4141 5.0331 -4.7786 C.2 1 noname 0.1257 31 O3 1.4715 5.6942 -5.9542 O.3 1 noname -0.2089 32 C22 1.0433 7.0348 -5.7648 C.3 1 noname 0.0456 33 H1 4.5843 1.8532 -0.9850 H 1 noname 0.0477 34 H2 4.8583 -2.1159 3.2425 H 1 noname 0.0404 35 H3 5.9928 -0.9392 3.9472 H 1 noname 0.0404 36 H4 4.2849 -0.9392 4.4487 H 1 noname 0.0404 37 H5 4.8442 3.9516 -0.4628 H 1 noname 0.0296 38 H6 5.7974 3.4784 1.0966 H 1 noname 0.0296 39 H7 6.4633 0.0819 -0.8765 H 1 noname 0.0296 40 H8 6.4442 1.4606 -2.1661 H 1 noname 0.0296 41 H9 2.1169 -0.4767 3.8382 H 1 noname 0.0857 42 H10 6.7404 4.2093 -1.6457 H 1 noname 0.0436 43 H11 7.2638 4.8270 0.0599 H 1 noname 0.0436 44 H12 8.0396 1.2779 0.3787 H 1 noname 0.0436 45 H13 8.6519 1.2367 -1.4067 H 1 noname 0.0436 46 H14 -0.9146 2.0453 1.4479 H 1 noname 0.0646 47 H15 -0.8918 3.3371 -0.6819 H 1 noname 0.0646 48 H16 3.3747 4.4036 -2.1263 H 1 noname 0.0848 49 H17 -0.7300 3.1891 -3.0095 H 1 noname 0.0848 50 H18 9.6304 5.3760 0.4481 H 1 noname 0.0324 51 H19 10.5168 5.2891 -1.0930 H 1 noname 0.0324 52 H20 8.7534 5.5312 -1.0930 H 1 noname 0.0324 53 H21 0.9755 7.2472 -4.6978 H 1 noname 0.0536 54 H22 1.7607 7.7139 -6.2255 H 1 noname 0.0536 55 H23 0.0651 7.1724 -6.2255 H 1 noname 0.0536 @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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 22 47 1 52 24 48 1 53 25 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 32 53 1 58 32 54 1 59 32 55 1 @SUBSTRUCTURE 1 noname 1