@MOLECULE 453562-69-1 51 54 1 SMALL USER_CHARGES @ATOM 1 C1 -6.5491 -0.6962 2.3230 C.3 1 noname -0.0545 2 C2 -5.5737 0.5196 2.3474 C.3 1 noname 0.0270 3 C3 -5.3810 1.0525 3.7989 C.3 1 noname -0.0545 4 C4 -6.0419 1.6472 1.3582 C.3 1 noname 0.0093 5 N1 -5.0413 1.7023 0.3534 N.3 1 noname -0.1427 6 C5 -4.0173 0.8822 0.6034 C.2 1 noname -0.0270 7 C6 -2.8264 0.7216 -0.1267 C.2 1 noname -0.0445 8 C7 -1.8510 -0.2036 0.3292 C.2 1 noname -0.0305 9 N2 -0.6797 -0.4574 -0.3285 N.3 1 noname -0.1385 10 C8 0.1101 0.4241 -1.0127 C.2 1 noname 0.0943 11 O1 -0.1399 1.6547 -0.9793 O.2 1 noname -0.2745 12 C9 1.2065 -0.0332 -1.8012 C.2 1 noname 0.0083 13 C10 1.5007 0.6436 -3.0142 C.2 1 noname 0.0012 14 C11 2.5159 0.1951 -3.8760 C.2 1 noname -0.0462 15 C12 3.2503 -0.9443 -3.5205 C.2 1 noname 0.0115 16 N3 2.9757 -1.5649 -2.3508 N.2 1 noname -0.2552 17 C13 2.0069 -1.1682 -1.4779 C.2 1 noname 0.0670 18 N4 1.8494 -1.8834 -0.3223 N.3 1 noname -0.0958 19 C14 2.4956 -3.1293 -0.0319 C.3 1 noname 0.0266 20 C15 1.9345 -3.7807 1.1803 C.2 1 noname -0.0284 21 C16 1.3517 -5.0698 1.1213 C.2 1 noname -0.0181 22 C17 0.8541 -5.6658 2.2943 C.2 1 noname -0.0006 23 N5 0.9326 -5.0041 3.4758 N.2 1 noname -0.2538 24 C18 1.4828 -3.7676 3.5778 C.2 1 noname -0.0006 25 C19 2.0002 -3.1308 2.4348 C.2 1 noname -0.0181 26 C20 -2.1126 -0.9543 1.5006 C.2 1 noname -0.0671 27 C21 -3.3146 -0.7846 2.2194 C.2 1 noname -0.0559 28 C22 -4.2663 0.1484 1.7588 C.2 1 noname -0.0618 29 H1 -6.7865 -0.9921 3.3449 H 1 noname 0.0240 30 H2 -7.4656 -0.4164 1.8036 H 1 noname 0.0240 31 H3 -6.0773 -1.5302 1.8036 H 1 noname 0.0240 32 H4 -5.2898 0.2111 4.4857 H 1 noname 0.0240 33 H5 -4.4770 1.6596 3.8460 H 1 noname 0.0240 34 H6 -6.2415 1.6596 4.0802 H 1 noname 0.0240 35 H7 -6.9553 1.3278 0.8565 H 1 noname 0.0441 36 H8 -6.0087 2.6093 1.8693 H 1 noname 0.0441 37 H9 -5.0568 2.2800 -0.4749 H 1 noname 0.1281 38 H10 -2.6619 1.3055 -1.0323 H 1 noname 0.0656 39 H11 -0.3581 -1.4145 -0.3062 H 1 noname 0.1374 40 H12 0.9320 1.5313 -3.2911 H 1 noname 0.0632 41 H13 2.7304 0.7225 -4.8055 H 1 noname 0.0639 42 H14 4.0378 -1.3492 -4.1561 H 1 noname 0.0839 43 H15 1.2223 -1.4693 0.3526 H 1 noname 0.1300 44 H16 2.2671 -3.7806 -0.8756 H 1 noname 0.0482 45 H17 3.5309 -2.8754 0.1958 H 1 noname 0.0482 46 H18 1.2861 -5.6033 0.1730 H 1 noname 0.0642 47 H19 0.4003 -6.6568 2.2876 H 1 noname 0.0839 48 H20 1.5087 -3.2948 4.5595 H 1 noname 0.0839 49 H21 2.4488 -2.1411 2.5206 H 1 noname 0.0642 50 H22 -1.3760 -1.6753 1.8552 H 1 noname 0.0639 51 H23 -3.5057 -1.3676 3.1204 H 1 noname 0.0626 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 ar 7 7 8 ar 8 8 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 16 17 ar 17 12 17 ar 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 ar 22 21 22 ar 23 22 23 ar 24 23 24 ar 25 24 25 ar 26 20 25 ar 27 8 26 ar 28 26 27 ar 29 27 28 ar 30 2 28 1 31 6 28 ar 32 1 29 1 33 1 30 1 34 1 31 1 35 3 32 1 36 3 33 1 37 3 34 1 38 4 35 1 39 4 36 1 40 5 37 1 41 7 38 1 42 9 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 21 46 1 50 22 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1