@MOLECULE 91997555 51 53 1 SMALL USER_CHARGES @ATOM 1 N1 -9.4410 -0.1802 3.9003 N.3 1 noname -0.1394 2 N2 -0.5466 3.9027 5.6933 N.3 1 noname -0.1394 3 N3 -4.3863 3.4889 -3.3306 N.2 1 noname -0.2794 4 C1 -4.7352 2.4455 2.0219 C.2 1 noname -0.0376 5 C2 -3.6261 2.7828 2.9546 C.2 1 noname -0.0710 6 C3 -5.9445 1.7750 2.5138 C.2 1 noname -0.0710 7 C4 -4.6748 2.7170 0.6615 C.2 1 noname -0.0320 8 C5 -1.5111 3.5109 4.8408 C.2 1 noname -0.0295 9 C6 -8.3339 0.4398 3.4507 C.2 1 noname -0.0295 10 C7 -3.6206 2.4087 4.3424 C.2 1 noname -0.0468 11 C8 -6.5783 0.7113 1.7900 C.2 1 noname -0.0468 12 C9 -2.4677 3.5761 2.6282 C.2 1 noname -0.0468 13 C10 -6.6077 2.1322 3.7208 C.2 1 noname -0.0468 14 C11 -7.7716 0.0909 2.2149 C.2 1 noname -0.0629 15 C12 -2.6452 2.8156 5.2722 C.2 1 noname -0.0629 16 C13 -1.4026 3.8492 3.4925 C.2 1 noname -0.0629 17 C14 -7.7326 1.4476 4.2170 C.2 1 noname -0.0629 18 C15 -5.8074 2.8158 -0.1782 C.2 1 noname -0.0334 19 C16 -3.4798 2.8489 -0.0482 C.2 1 noname -0.0334 20 C17 -5.7363 3.0600 -1.5065 C.2 1 noname -0.0207 21 C18 -3.3989 3.1748 -1.3493 C.2 1 noname -0.0207 22 C19 0.4252 2.8869 5.8024 C.3 1 noname -0.0087 23 C20 -1.1120 4.1503 6.9610 C.3 1 noname -0.0087 24 C21 -9.0719 -1.3100 4.6589 C.3 1 noname -0.0087 25 C22 -10.2296 -0.5871 2.8045 C.3 1 noname -0.0087 26 C23 -4.5261 3.2805 -2.0825 C.2 1 noname -0.0161 27 H1 -4.3517 1.8419 4.7598 H 1 noname 0.0629 28 H2 -6.2054 0.3902 0.8947 H 1 noname 0.0629 29 H3 -2.3321 4.0268 1.7404 H 1 noname 0.0629 30 H4 -6.2693 2.9043 4.2875 H 1 noname 0.0629 31 H5 -2.7556 2.5968 6.2548 H 1 noname 0.0639 32 H6 -8.2302 -0.6142 1.6282 H 1 noname 0.0639 33 H7 -0.5706 4.3449 3.1353 H 1 noname 0.0639 34 H8 -8.1096 1.6918 5.1358 H 1 noname 0.0639 35 H9 -6.7224 2.7229 0.1702 H 1 noname 0.0629 36 H10 -2.6195 2.6187 0.3495 H 1 noname 0.0629 37 H11 -6.5602 3.0780 -2.0551 H 1 noname 0.0645 38 H12 -2.5164 3.3364 -1.7678 H 1 noname 0.0645 39 H13 -0.3307 4.4677 7.6516 H 1 noname 0.0398 40 H14 -1.8633 4.9356 6.8766 H 1 noname 0.0398 41 H15 -9.9683 -1.8120 5.0229 H 1 noname 0.0398 42 H16 -8.4996 -1.9959 4.0342 H 1 noname 0.0398 43 H17 -8.4622 -0.9954 5.5060 H 1 noname 0.0398 44 H18 -11.1261 -1.0891 3.1685 H 1 noname 0.0398 45 H19 -10.5150 0.2862 2.2181 H 1 noname 0.0398 46 H20 -1.5792 3.2392 7.3348 H 1 noname 0.0398 47 H21 1.2065 3.2042 6.4930 H 1 noname 0.0398 48 H22 -0.0420 1.9758 6.1762 H 1 noname 0.0398 49 H23 0.8622 2.6954 4.8224 H 1 noname 0.0398 50 H24 -9.6574 -1.2730 2.1799 H 1 noname 0.0398 51 H25 -5.1351 3.4943 -3.8904 H 1 noname 0.1876 @BOND 1 1 9 1 2 1 24 1 3 1 25 1 4 2 8 1 5 2 22 1 6 2 23 1 7 3 26 2 8 3 51 1 9 4 5 1 10 4 6 1 11 4 7 2 12 5 10 2 13 5 12 1 14 6 11 2 15 6 13 1 16 7 18 1 17 7 19 1 18 8 15 2 19 8 16 1 20 9 14 2 21 9 17 1 22 10 15 1 23 10 27 1 24 11 14 1 25 11 28 1 26 12 16 2 27 12 29 1 28 13 17 2 29 13 30 1 30 14 32 1 31 15 31 1 32 16 33 1 33 17 34 1 34 18 20 2 35 18 35 1 36 19 21 2 37 19 36 1 38 20 26 1 39 20 37 1 40 21 26 1 41 21 38 1 42 22 47 1 43 22 48 1 44 22 49 1 45 23 39 1 46 23 40 1 47 23 46 1 48 24 41 1 49 24 42 1 50 24 43 1 51 25 44 1 52 25 45 1 53 25 50 1 @SUBSTRUCTURE 1 noname 1