@MOLECULE 35614 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.4947 -3.0520 1.0845 O.3 1 noname -0.3786 2 C1 2.3627 -1.9975 0.0798 C.3 1 noname 0.0599 3 C2 1.7095 -2.9585 2.3194 C.3 1 noname 0.0599 4 C3 0.8729 -1.6625 -0.2468 C.3 1 noname 0.0281 5 C4 0.3227 -2.2635 2.1658 C.3 1 noname 0.0281 6 N1 -0.0091 -2.2109 0.7623 N.3 1 noname -0.0868 7 C5 -1.1611 -2.8172 0.4032 C.2 1 noname 0.0577 8 N2 -1.2176 -4.1782 0.3509 N.2 1 noname -0.2577 9 C6 -2.3612 -2.1156 0.1610 C.2 1 noname -0.0160 10 C7 -2.3646 -4.8936 0.1172 C.2 1 noname 0.0746 11 C8 -3.5207 -2.8342 -0.0531 C.2 1 noname 0.1132 12 C9 -2.6836 -0.7664 0.0969 C.2 1 noname 0.0336 13 N3 -3.5136 -4.1853 -0.0705 N.2 1 noname -0.2421 14 C10 -2.3626 -6.3216 0.0968 C.2 1 noname -0.0107 15 N4 -4.5045 -1.9519 -0.2170 N.3 1 noname 0.0477 16 N5 -4.0057 -0.7591 -0.1501 N.2 1 noname -0.2883 17 C11 -3.5927 -7.0296 -0.1149 C.2 1 noname -0.0004 18 C12 -1.1266 -7.0321 0.2936 C.2 1 noname -0.0096 19 C13 -5.8796 -2.3191 -0.3520 C.3 1 noname -0.0043 20 C14 -3.5216 -8.4390 -0.1243 C.2 1 noname -0.0247 21 C15 -1.0586 -8.4461 0.2844 C.2 1 noname -0.0312 22 C16 -6.2439 -2.8250 -1.7938 C.3 1 noname -0.0198 23 C17 -6.8294 -1.2731 0.3130 C.3 1 noname -0.0198 24 C18 -2.2983 -9.1048 0.0672 C.2 1 noname -0.0736 25 C19 -4.5201 -9.3807 -0.3057 C.2 1 noname -0.0378 26 C20 -7.5541 -2.2386 -2.4067 C.3 1 noname -0.0030 27 C21 -7.3702 -0.2618 -0.7353 C.3 1 noname -0.0030 28 N6 -2.5361 -10.4213 0.0039 N.3 1 noname -0.0755 29 C22 -3.8556 -10.6061 -0.2179 C.2 1 noname -0.1114 30 N7 -7.9349 -0.8611 -1.9748 N.3 1 noname -0.3165 31 H1 2.7997 -1.1131 0.5434 H 1 noname 0.0580 32 H2 2.8067 -2.4150 -0.8239 H 1 noname 0.0580 33 H3 1.5134 -3.9948 2.5946 H 1 noname 0.0580 34 H4 2.3084 -2.3248 2.9736 H 1 noname 0.0580 35 H5 0.7504 -0.5818 -0.1753 H 1 noname 0.0459 36 H6 0.6085 -2.1811 -1.1683 H 1 noname 0.0459 37 H7 -0.4324 -2.9028 2.6231 H 1 noname 0.0459 38 H8 0.4234 -1.2258 2.4837 H 1 noname 0.0459 39 H9 -2.0362 0.1025 0.2154 H 1 noname 0.0865 40 H10 -4.5434 -6.5173 -0.2626 H 1 noname 0.0637 41 H11 -0.2034 -6.4760 0.4563 H 1 noname 0.0630 42 H12 -5.9394 -3.2077 0.2765 H 1 noname 0.0528 43 H13 -0.1236 -8.9862 0.4331 H 1 noname 0.0642 44 H14 -5.4406 -2.4705 -2.4396 H 1 noname 0.0299 45 H15 -6.4284 -3.8943 -1.6904 H 1 noname 0.0299 46 H16 -7.6938 -1.8276 0.6783 H 1 noname 0.0299 47 H17 -6.2181 -0.6971 1.0077 H 1 noname 0.0299 48 H18 -5.5811 -9.1997 -0.4774 H 1 noname 0.0642 49 H19 -7.3723 -2.1449 -3.4774 H 1 noname 0.0428 50 H20 -8.3665 -2.8689 -2.0449 H 1 noname 0.0428 51 H21 -8.2139 0.2440 -0.2658 H 1 noname 0.0428 52 H22 -6.5103 0.3148 -1.0763 H 1 noname 0.0428 53 H23 -1.8417 -11.1477 0.1056 H 1 noname 0.1522 54 H24 -4.3132 -11.5910 -0.3115 H 1 noname 0.0789 55 H25 -8.5860 -0.3254 -2.5309 H 1 noname 0.1222 @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 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 24 28 1 32 25 29 2 33 26 30 1 34 27 30 1 35 28 29 1 36 2 31 1 37 2 32 1 38 3 33 1 39 3 34 1 40 4 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 12 39 1 45 17 40 1 46 18 41 1 47 19 42 1 48 21 43 1 49 22 44 1 50 22 45 1 51 23 46 1 52 23 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 27 52 1 58 28 53 1 59 29 54 1 60 30 55 1 @SUBSTRUCTURE 1 noname 1