@MOLECULE 111638 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 5.2534 -5.1647 6.0974 O.2 1 noname -0.2978 2 C1 4.8049 -4.5506 5.1053 C.2 1 noname 0.0365 3 N1 3.5442 -4.0965 5.1121 N.3 1 noname -0.0792 4 C2 5.6548 -4.3280 3.9392 C.3 1 noname 0.0095 5 C3 3.0384 -3.4038 3.9930 C.3 1 noname 0.0164 6 C4 1.8026 -4.1723 3.4188 C.3 1 noname -0.0240 7 C5 2.8954 -1.8862 4.3404 C.3 1 noname -0.0240 8 C6 0.6452 -3.2815 2.8431 C.3 1 noname 0.0060 9 C7 1.4442 -1.3403 4.2193 C.3 1 noname 0.0060 10 N2 0.8066 -1.8506 3.0284 N.3 1 noname -0.0899 11 C8 0.5273 -0.9379 2.0496 C.2 1 noname 0.0559 12 N3 1.6033 -0.4881 1.3246 N.2 1 noname -0.2414 13 C9 -0.7732 -0.3837 1.8449 C.2 1 noname 0.0211 14 C10 1.5096 0.5220 0.4164 C.2 1 noname 0.0406 15 C11 -1.8272 -0.7988 2.4907 C.1 1 noname -0.0116 16 C12 -0.8508 0.6701 0.9004 C.2 1 noname 0.0305 17 N4 0.2762 1.0775 0.2405 N.2 1 noname -0.2628 18 C13 -2.7777 -1.1950 3.0840 C.1 1 noname -0.0264 19 C14 -2.1307 1.3194 0.6324 C.3 1 noname 0.0410 20 C15 -3.7970 -1.6233 3.7231 C.2 1 noname -0.0258 21 C16 -3.6749 -2.7672 4.5634 C.2 1 noname 0.0130 22 C17 -5.0519 -0.9483 3.5880 C.2 1 noname -0.0243 23 N5 -4.8034 -3.1886 5.2309 N.2 1 noname -0.2633 24 C18 -6.2060 -1.4085 4.2931 C.2 1 noname -0.0315 25 C19 -6.0348 -2.5556 5.1209 C.2 1 noname 0.0173 26 N6 -7.0823 -3.0330 5.8067 N.3 1 noname -0.1209 27 H1 2.9903 -4.2716 5.9382 H 1 noname 0.1312 28 H2 5.9585 -5.2883 3.5224 H 1 noname 0.0324 29 H3 5.1009 -3.7648 3.1881 H 1 noname 0.0324 30 H4 6.5394 -3.7648 4.2365 H 1 noname 0.0324 31 H5 3.7999 -3.4530 3.2146 H 1 noname 0.0470 32 H6 2.1847 -4.7368 2.5683 H 1 noname 0.0296 33 H7 1.3690 -4.6966 4.2704 H 1 noname 0.0296 34 H8 3.1571 -1.7957 5.3946 H 1 noname 0.0296 35 H9 3.4748 -1.3520 3.5873 H 1 noname 0.0296 36 H10 0.6541 -3.4079 1.7605 H 1 noname 0.0435 37 H11 -0.2534 -3.5195 3.4123 H 1 noname 0.0435 38 H12 0.8651 -1.7450 5.0493 H 1 noname 0.0435 39 H13 1.5045 -0.2620 4.0714 H 1 noname 0.0435 40 H14 2.3789 0.8688 -0.1422 H 1 noname 0.1062 41 H15 -2.6174 1.5664 1.5758 H 1 noname 0.0296 42 H16 -1.9624 2.2320 0.0606 H 1 noname 0.0296 43 H17 -2.7677 0.6447 0.0606 H 1 noname 0.0296 44 H18 -2.7378 -3.3085 4.6929 H 1 noname 0.0853 45 H19 -5.1295 -0.0743 2.9412 H 1 noname 0.0637 46 H20 -7.1705 -0.9086 4.2038 H 1 noname 0.0656 47 H21 -7.8398 -2.4170 6.0651 H 1 noname 0.1257 48 H22 -7.1144 -4.0088 6.0651 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 14 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 26 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1