@MOLECULE 119521 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.4371 -1.9604 1.5655 O.2 1 noname -0.2865 2 C1 1.9861 -1.0479 0.9110 C.2 1 noname 0.0259 3 N1 3.4566 -1.0806 0.6738 N.3 1 noname -0.0588 4 C2 1.1576 0.0927 0.3578 C.2 1 noname -0.0414 5 C3 4.0978 -2.3856 0.3374 C.3 1 noname 0.0190 6 C4 4.3539 0.0873 0.9933 C.3 1 noname 0.0190 7 N2 -0.1515 0.0820 0.0435 N.3 1 noname -0.0739 8 C5 1.5793 1.4199 0.1956 C.2 1 noname 0.0482 9 C6 4.9430 -2.1597 -0.9471 C.3 1 noname 0.0113 10 C7 5.1927 0.3650 -0.2941 C.3 1 noname 0.0113 11 C8 -0.5412 1.3723 -0.1891 C.2 1 noname 0.0220 12 C9 -1.0343 -0.9690 -0.0302 C.2 1 noname -0.0573 13 N3 0.5173 2.1752 -0.1536 N.2 1 noname -0.2179 14 N4 5.8163 -0.9321 -0.7676 N.3 1 noname -0.3037 15 C10 -1.8793 1.7735 -0.4146 C.2 1 noname 0.0119 16 C11 -2.4197 -0.7062 -0.2901 C.2 1 noname -0.0213 17 C12 6.5739 -0.6894 -1.9942 C.3 1 noname -0.0132 18 C13 -2.7883 0.6839 -0.4392 C.2 1 noname 0.0117 19 C14 -3.4034 -1.8023 -0.3910 C.2 1 noname -0.0195 20 C15 -4.7958 -1.5107 -0.6416 C.2 1 noname 0.0124 21 C16 -3.0319 -3.1982 -0.2600 C.2 1 noname -0.0248 22 C17 -5.7129 -2.5790 -0.7617 C.2 1 noname 0.0443 23 C18 -3.9398 -4.2885 -0.3748 C.2 1 noname 0.0027 24 N5 -7.0270 -2.5606 -1.0010 N.2 1 noname -0.2007 25 C19 -5.2807 -3.9068 -0.6340 C.2 1 noname 0.0282 26 C20 -7.4235 -3.8509 -1.0270 C.2 1 noname 0.1318 27 O2 -6.3708 -4.6827 -0.8049 O.3 1 noname -0.3544 28 N6 -8.6824 -4.2566 -1.2421 N.3 1 noname -0.0643 29 H1 4.7823 -2.6165 1.1537 H 1 noname 0.0449 30 H2 3.2906 -3.0755 0.0914 H 1 noname 0.0449 31 H3 3.7053 0.9465 1.1642 H 1 noname 0.0449 32 H4 5.0372 -0.2438 1.7753 H 1 noname 0.0449 33 H5 2.5894 1.8093 0.3229 H 1 noname 0.0862 34 H6 5.6211 -3.0081 -1.0401 H 1 noname 0.0443 35 H7 4.2477 -1.9268 -1.7536 H 1 noname 0.0443 36 H8 4.4979 0.6743 -1.0750 H 1 noname 0.0443 37 H9 6.0188 1.0169 -0.0102 H 1 noname 0.0443 38 H10 -0.6482 -1.9782 0.1130 H 1 noname 0.0802 39 H11 -2.1784 2.8123 -0.5546 H 1 noname 0.0659 40 H12 6.8518 -1.6425 -2.4442 H 1 noname 0.0394 41 H13 5.9601 -0.1224 -2.6941 H 1 noname 0.0394 42 H14 7.4745 -0.1224 -1.7588 H 1 noname 0.0394 43 H15 -3.8402 0.9314 -0.5821 H 1 noname 0.0630 44 H16 -5.1541 -0.4860 -0.7399 H 1 noname 0.0652 45 H17 -1.9897 -3.4471 -0.0598 H 1 noname 0.0630 46 H18 -3.6337 -5.3296 -0.2728 H 1 noname 0.0651 47 H19 -9.4251 -3.5770 -1.3232 H 1 noname 0.1278 48 H20 -8.8885 -5.2420 -1.3232 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 1 13 9 14 1 14 10 14 1 15 11 15 1 16 11 13 2 17 12 16 2 18 14 17 1 19 15 18 2 20 16 19 1 21 16 18 1 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 1 27 22 25 2 28 23 25 1 29 24 26 2 30 25 27 1 31 26 28 1 32 26 27 1 33 5 29 1 34 5 30 1 35 6 31 1 36 6 32 1 37 8 33 1 38 9 34 1 39 9 35 1 40 10 36 1 41 10 37 1 42 12 38 1 43 15 39 1 44 17 40 1 45 17 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 23 46 1 51 28 47 1 52 28 48 1 @SUBSTRUCTURE 1 noname 1