@MOLECULE 50396296 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.7266 0.5668 -6.4717 O.2 1 noname -0.2760 2 C1 1.0729 0.3272 -5.4335 C.2 1 noname 0.1334 3 N1 1.6974 0.2550 -4.2502 N.3 1 noname -0.1117 4 C2 -0.3712 0.1260 -5.5103 C.3 1 noname 0.0099 5 C3 0.9967 -0.0019 -3.1373 C.2 1 noname 0.0550 6 N2 -0.1406 -0.7657 -3.2066 N.2 1 noname -0.2187 7 C4 1.4338 0.5175 -1.8902 C.2 1 noname 0.0251 8 C5 -0.9447 -1.0765 -2.1406 C.2 1 noname 0.0665 9 C6 0.6293 0.1782 -0.7579 C.2 1 noname 0.0454 10 N3 -0.5199 -0.5724 -0.9322 N.2 1 noname -0.2277 11 C7 -2.1566 -1.8792 -2.2765 C.3 1 noname 0.0678 12 C8 0.9802 0.6019 0.5787 C.2 1 noname -0.1025 13 N4 0.2666 0.4594 1.7250 N.3 1 noname -0.1142 14 C9 2.1175 1.3083 1.0277 C.2 1 noname 0.0613 15 C10 0.9403 1.0609 2.7569 C.2 1 noname 0.0119 16 C11 -0.9355 -0.1509 1.9625 C.2 1 noname -0.0641 17 N5 2.0872 1.5684 2.3399 N.2 1 noname -0.1953 18 N6 3.0969 1.9228 0.3402 N.3 1 noname 0.0453 19 C12 0.5333 1.1226 4.1077 C.2 1 noname 0.0138 20 C13 -1.4623 -0.1956 3.2948 C.2 1 noname -0.0180 21 C14 2.9306 3.2177 -0.0521 C.2 1 noname 0.0440 22 C15 -0.6870 0.4504 4.3239 C.2 1 noname 0.0133 23 C16 -2.7336 -0.8641 3.5707 C.2 1 noname -0.0154 24 N7 3.8836 3.8843 -0.7081 N.2 1 noname -0.3405 25 C17 1.8315 4.0699 0.0698 C.2 1 noname 0.0212 26 C18 -3.2917 -0.9124 4.8964 C.2 1 noname 0.0112 27 C19 -3.5247 -1.5120 2.5459 C.2 1 noname -0.0316 28 N8 3.4638 5.0787 -0.9854 N.3 1 noname -0.0510 29 C20 2.2113 5.2591 -0.5412 C.2 1 noname -0.0687 30 N9 -4.4929 -1.5417 5.1149 N.2 1 noname -0.2606 31 C21 -2.5803 -0.2919 6.0102 C.3 1 noname 0.0350 32 C22 -4.7689 -2.1643 2.7687 C.2 1 noname -0.0352 33 C23 4.2215 6.0563 -1.6624 C.3 1 noname -0.0428 34 C24 -5.2175 -2.1472 4.1153 C.2 1 noname -0.0065 35 H1 2.6964 0.3942 -4.1971 H 1 noname 0.1386 36 H2 -0.7840 0.0685 -4.5031 H 1 noname 0.0324 37 H3 -0.8266 0.9611 -6.0425 H 1 noname 0.0324 38 H4 -0.5810 -0.8018 -6.0425 H 1 noname 0.0324 39 H5 2.3276 1.1358 -1.8076 H 1 noname 0.0679 40 H6 -2.5380 -2.1317 -1.2871 H 1 noname 0.0312 41 H7 -2.9098 -1.3105 -2.8219 H 1 noname 0.0312 42 H8 -1.9269 -2.7945 -2.8219 H 1 noname 0.0312 43 H9 -1.4594 -0.5896 1.1132 H 1 noname 0.0802 44 H10 3.9448 1.4194 0.1218 H 1 noname 0.1373 45 H11 1.0955 1.6297 4.8918 H 1 noname 0.0659 46 H12 -1.0537 0.4288 5.3502 H 1 noname 0.0630 47 H13 0.8747 3.8518 0.5441 H 1 noname 0.0670 48 H14 -3.1527 -1.5085 1.5213 H 1 noname 0.0630 49 H15 1.6286 6.1735 -0.6527 H 1 noname 0.0809 50 H16 -2.1682 -1.0678 6.6555 H 1 noname 0.0296 51 H17 -1.7708 0.3276 5.6243 H 1 noname 0.0296 52 H18 -3.2709 0.3276 6.5824 H 1 noname 0.0296 53 H19 -5.3354 -2.6408 1.9686 H 1 noname 0.0638 54 H20 4.7191 6.6982 -0.9354 H 1 noname 0.0453 55 H21 4.9691 5.5679 -2.2876 H 1 noname 0.0453 56 H22 3.5622 6.6584 -2.2876 H 1 noname 0.0453 57 H23 -6.1594 -2.6198 4.3939 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 9 10 1 13 12 13 1 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 17 2 21 16 20 2 22 18 21 1 23 19 22 2 24 20 23 1 25 20 22 1 26 21 24 2 27 21 25 1 28 23 26 2 29 23 27 1 30 24 28 1 31 25 29 2 32 26 30 1 33 26 31 1 34 27 32 2 35 28 33 1 36 28 29 1 37 30 34 2 38 32 34 1 39 3 35 1 40 4 36 1 41 4 37 1 42 4 38 1 43 7 39 1 44 11 40 1 45 11 41 1 46 11 42 1 47 16 43 1 48 18 44 1 49 19 45 1 50 22 46 1 51 25 47 1 52 27 48 1 53 29 49 1 54 31 50 1 55 31 51 1 56 31 52 1 57 32 53 1 58 33 54 1 59 33 55 1 60 33 56 1 61 34 57 1 @SUBSTRUCTURE 1 noname 1