@MOLECULE 125256 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 7.7576 0.9503 -4.0646 O.3 1 noname -0.3786 2 C1 8.1297 -0.1921 -3.2153 C.3 1 noname 0.0595 3 C2 6.4766 1.6076 -3.8729 C.3 1 noname 0.0595 4 C3 7.3091 -0.3846 -1.8950 C.3 1 noname 0.0219 5 C4 5.3949 0.6575 -3.2960 C.3 1 noname 0.0219 6 N1 5.8765 -0.0321 -2.0464 N.3 1 noname -0.2974 7 C5 5.4532 0.5972 -0.8079 C.3 1 noname 0.0114 8 C6 3.9449 0.4770 -0.6853 C.3 1 noname 0.0143 9 N2 3.3160 1.4566 0.1160 N.3 1 noname -0.1001 10 C7 1.9842 1.4044 0.1060 C.2 1 noname 0.0482 11 N3 1.3136 0.2110 0.1257 N.2 1 noname -0.2439 12 C8 1.2969 2.6272 0.0008 C.2 1 noname 0.0099 13 C9 -0.0212 0.1424 0.0345 C.2 1 noname 0.0590 14 N4 -0.0564 2.5464 -0.0908 N.2 1 noname -0.2349 15 C10 -0.7469 1.3731 -0.0760 C.2 1 noname 0.0158 16 C11 -0.6741 -1.0972 0.0597 C.2 1 noname 0.0068 17 C12 -2.1584 1.4009 -0.1494 C.2 1 noname -0.0093 18 C13 -2.1069 -1.1277 -0.0091 C.2 1 noname -0.0269 19 C14 -2.7984 0.1396 -0.1093 C.2 1 noname -0.0361 20 C15 -2.8076 -2.4149 0.0280 C.2 1 noname -0.0205 21 C16 -4.2447 -2.4495 -0.0353 C.2 1 noname 0.0109 22 C17 -2.1050 -3.6832 0.1283 C.2 1 noname -0.0264 23 C18 -4.8910 -3.6988 0.0018 C.2 1 noname 0.0438 24 C19 -2.7395 -4.9498 0.1670 C.2 1 noname 0.0022 25 N5 -6.1944 -3.9856 -0.0427 N.2 1 noname -0.2007 26 C20 -4.1523 -4.8862 0.0988 C.2 1 noname 0.0272 27 C21 -6.2819 -5.3296 0.0248 C.2 1 noname 0.1318 28 O2 -5.0471 -5.8928 0.1113 O.3 1 noname -0.3546 29 N6 -7.4315 -6.0179 0.0087 N.3 1 noname -0.0643 30 H1 7.9204 -1.0613 -3.8388 H 1 noname 0.0579 31 H2 9.1536 0.0283 -2.9135 H 1 noname 0.0579 32 H3 6.6665 2.3753 -3.1228 H 1 noname 0.0579 33 H4 6.1563 1.8922 -4.8751 H 1 noname 0.0579 34 H5 7.3146 -1.4508 -1.6683 H 1 noname 0.0454 35 H6 7.6997 0.3289 -1.1694 H 1 noname 0.0454 36 H7 4.5573 1.2825 -2.9864 H 1 noname 0.0454 37 H8 5.2428 -0.1325 -4.0315 H 1 noname 0.0454 38 H9 5.8978 0.0116 -0.0032 H 1 noname 0.0444 39 H10 5.6933 1.6556 -0.9085 H 1 noname 0.0444 40 H11 3.5326 0.6459 -1.6801 H 1 noname 0.0445 41 H12 3.7439 -0.4588 -0.1637 H 1 noname 0.0445 42 H13 3.7928 2.1566 0.6663 H 1 noname 0.1297 43 H14 1.7929 3.5978 -0.0094 H 1 noname 0.0873 44 H15 -0.0845 -2.0112 0.1308 H 1 noname 0.0652 45 H16 -2.7166 2.3335 -0.2315 H 1 noname 0.0646 46 H17 -3.8872 0.1446 -0.1585 H 1 noname 0.0629 47 H18 -4.8380 -1.5382 -0.1106 H 1 noname 0.0652 48 H19 -1.0161 -3.6847 0.1786 H 1 noname 0.0630 49 H20 -2.1905 -5.8883 0.2423 H 1 noname 0.0651 50 H21 -8.3141 -5.5269 0.0027 H 1 noname 0.1278 51 H22 -7.4155 -7.0278 0.0027 H 1 noname 0.1278 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 15 1 18 15 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 18 19 2 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 1 28 23 26 2 29 24 26 1 30 25 27 2 31 26 28 1 32 27 29 1 33 27 28 1 34 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 12 43 1 48 16 44 1 49 17 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 24 49 1 54 29 50 1 55 29 51 1 @SUBSTRUCTURE 1 noname 1