@MOLECULE 50343766 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.8605 -2.3386 9.2808 O.2 1 noname -0.2745 2 C1 6.0734 -2.2058 8.3188 C.2 1 noname 0.0389 3 N1 4.7927 -2.5794 8.4445 N.3 1 noname -0.1343 4 N2 6.5104 -1.6898 7.1620 N.3 1 noname -0.0569 5 C2 3.9490 -2.4370 7.4132 C.2 1 noname -0.0036 6 C3 7.5641 -0.7528 7.1613 C.3 1 noname 0.0272 7 C4 4.4751 -2.5241 6.0849 C.2 1 noname -0.0223 8 C5 2.5690 -2.2057 7.6912 C.2 1 noname -0.0223 9 C6 7.8660 -0.3259 5.7234 C.3 1 noname 0.0562 10 C7 3.5746 -2.3681 4.9875 C.2 1 noname -0.0121 11 C8 1.6807 -2.0517 6.5793 C.2 1 noname -0.0121 12 O2 8.9272 0.6178 5.7228 O.3 1 noname -0.3949 13 C9 2.1812 -2.1277 5.2229 C.2 1 noname -0.0185 14 C10 1.3144 -1.9546 4.0997 C.2 1 noname 0.0741 15 N3 -0.0018 -1.6888 4.3375 N.2 1 noname -0.2279 16 N4 1.6865 -2.0446 2.7729 N.2 1 noname -0.2406 17 C11 -0.9421 -1.5404 3.3916 C.2 1 noname 0.0585 18 C12 0.7905 -1.8547 1.7735 C.2 1 noname 0.0441 19 N5 -2.2122 -1.4626 3.8478 N.3 1 noname -0.0871 20 C13 -0.5421 -1.5991 2.0452 C.2 1 noname 0.0161 21 C14 0.9685 -1.8907 0.3254 C.3 1 noname 0.1055 22 C15 -2.8899 -0.1966 4.0371 C.3 1 noname 0.0365 23 C16 -2.7844 -2.6929 4.3419 C.3 1 noname 0.0284 24 C17 -1.2849 -1.4915 0.7919 C.3 1 noname 0.0780 25 O3 -0.2582 -1.3484 -0.2056 O.3 1 noname -0.3642 26 C18 2.1383 -0.9860 -0.0673 C.3 1 noname -0.0303 27 C19 1.2694 -3.3282 -0.1038 C.3 1 noname -0.0303 28 C20 -3.6916 -0.1240 5.3888 C.3 1 noname 0.0625 29 C21 -3.8418 0.0525 2.8655 C.3 1 noname -0.0469 30 C22 -3.0272 -2.5590 5.8747 C.3 1 noname 0.0599 31 O4 -3.4739 -1.2312 6.3310 O.3 1 noname -0.3783 32 H1 4.4633 -2.9683 9.3164 H 1 noname 0.1384 33 H2 6.0579 -1.9987 6.3135 H 1 noname 0.1324 34 H3 7.1798 0.1138 7.6994 H 1 noname 0.0457 35 H4 8.4302 -1.2923 7.5446 H 1 noname 0.0457 36 H5 5.5362 -2.7049 5.9131 H 1 noname 0.0639 37 H6 2.2060 -2.1486 8.7174 H 1 noname 0.0639 38 H7 8.2486 -1.1940 5.1868 H 1 noname 0.0577 39 H8 6.9983 0.2120 5.3416 H 1 noname 0.0577 40 H9 3.9521 -2.4328 3.9670 H 1 noname 0.0630 41 H10 0.6212 -1.8763 6.7659 H 1 noname 0.0630 42 H11 9.1666 0.8307 6.6277 H 1 noname 0.2100 43 H12 -2.0707 0.5223 4.0442 H 1 noname 0.0492 44 H13 -3.7535 -2.7827 3.8511 H 1 noname 0.0459 45 H14 -2.0210 -3.4547 4.1843 H 1 noname 0.0459 46 H15 -1.7909 -2.4403 0.6136 H 1 noname 0.0620 47 H16 -1.8575 -0.5642 0.8142 H 1 noname 0.0620 48 H17 2.6247 -0.6098 0.8327 H 1 noname 0.0264 49 H18 2.8562 -1.5559 -0.6572 H 1 noname 0.0264 50 H19 1.7672 -0.1479 -0.6572 H 1 noname 0.0264 51 H20 1.3999 -3.9517 0.7807 H 1 noname 0.0264 52 H21 0.4402 -3.7108 -0.6989 H 1 noname 0.0264 53 H22 2.1824 -3.3461 -0.6989 H 1 noname 0.0264 54 H23 -3.3248 0.7521 5.9235 H 1 noname 0.0582 55 H24 -4.7478 -0.2023 5.1308 H 1 noname 0.0582 56 H25 -4.1734 -0.9023 2.4574 H 1 noname 0.0247 57 H26 -4.7059 0.6186 3.2134 H 1 noname 0.0247 58 H27 -3.3244 0.6186 2.0910 H 1 noname 0.0247 59 H28 -3.8578 -3.2219 6.1172 H 1 noname 0.0580 60 H29 -2.0595 -2.6991 6.3564 H 1 noname 0.0580 @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 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 20 1 23 22 19 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 21 27 1 29 22 28 1 30 22 29 1 31 23 30 1 32 24 25 1 33 28 31 1 34 30 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 @SUBSTRUCTURE 1 noname 1