@MOLECULE 132537 62 68 1 SMALL USER_CHARGES @ATOM 1 O1 6.2460 2.6951 -1.5849 O.2 1 noname -0.2933 2 C1 5.1551 3.3019 -1.6499 C.2 1 noname 0.0454 3 N1 5.0833 4.7225 -2.0319 N.3 1 noname -0.0666 4 C2 3.8350 2.6078 -1.3377 C.3 1 noname 0.0592 5 C3 6.4529 5.2746 -1.7418 C.3 1 noname 0.0186 6 C4 3.8260 5.5609 -1.8422 C.3 1 noname 0.0186 7 C5 3.8129 1.1421 -1.7069 C.3 1 noname 0.0169 8 C6 3.7015 2.2954 0.1526 C.3 1 noname 0.0169 9 C7 6.4634 6.0638 -0.4137 C.3 1 noname 0.0118 10 C8 4.0415 6.7589 -0.9126 C.3 1 noname 0.0118 11 N2 3.4620 1.0126 -0.3541 N.3 1 noname -0.0900 12 N3 5.1542 6.5820 0.0560 N.3 1 noname -0.2977 13 C9 2.5570 0.1814 0.0936 C.2 1 noname 0.0495 14 C10 5.3594 7.8265 0.7952 C.3 1 noname 0.0098 15 N4 1.2918 0.6136 -0.1644 N.2 1 noname -0.2422 16 C11 2.8554 -1.0364 0.7162 C.2 1 noname 0.0116 17 C12 6.2646 7.5609 1.9997 C.3 1 noname -0.0360 18 C13 4.7529 7.6950 2.1937 C.3 1 noname -0.0360 19 C14 0.2419 -0.1230 0.1586 C.2 1 noname 0.0591 20 N5 1.7575 -1.7755 1.0428 N.2 1 noname -0.2344 21 C15 0.4653 -1.3860 0.7950 C.2 1 noname 0.0170 22 C16 -1.0418 0.3593 -0.1372 C.2 1 noname 0.0069 23 C17 -0.6135 -2.2090 1.1634 C.2 1 noname -0.0091 24 C18 -2.1705 -0.4363 0.2160 C.2 1 noname -0.0269 25 C19 -1.9143 -1.7095 0.8635 C.2 1 noname -0.0360 26 C20 -3.5235 0.0582 -0.0833 C.2 1 noname -0.0205 27 C21 -4.6637 -0.7428 0.2742 C.2 1 noname 0.0109 28 C22 -3.7758 1.3340 -0.7317 C.2 1 noname -0.0264 29 C23 -5.9541 -0.2581 -0.0180 C.2 1 noname 0.0438 30 C24 -5.0704 1.8381 -1.0338 C.2 1 noname 0.0022 31 N6 -7.1448 -0.8163 0.2158 N.2 1 noname -0.2007 32 C25 -6.1311 0.9812 -0.6454 C.2 1 noname 0.0272 33 C26 -8.0639 0.0514 -0.2540 C.2 1 noname 0.1318 34 O2 -7.4630 1.1520 -0.7821 O.3 1 noname -0.3546 35 N7 -9.3888 -0.1438 -0.2072 N.3 1 noname -0.0643 36 H1 3.1238 3.2699 -1.8316 H 1 noname 0.0424 37 H2 7.1013 4.4097 -1.6017 H 1 noname 0.0449 38 H3 6.6625 5.9897 -2.5373 H 1 noname 0.0449 39 H4 3.5929 5.9764 -2.8225 H 1 noname 0.0449 40 H5 3.1076 4.9132 -1.3398 H 1 noname 0.0449 41 H6 2.9814 0.8834 -2.3625 H 1 noname 0.0443 42 H7 4.8069 0.7400 -1.9028 H 1 noname 0.0443 43 H8 4.6512 2.3439 0.6852 H 1 noname 0.0443 44 H9 2.8037 2.7227 0.5992 H 1 noname 0.0443 45 H10 6.7677 5.3551 0.3565 H 1 noname 0.0444 46 H11 7.0594 6.9576 -0.5982 H 1 noname 0.0444 47 H12 4.3457 7.5903 -1.5485 H 1 noname 0.0444 48 H13 3.1418 6.8401 -0.3026 H 1 noname 0.0444 49 H14 5.3184 8.5465 -0.0222 H 1 noname 0.0467 50 H15 3.8663 -1.3830 0.9305 H 1 noname 0.0873 51 H16 6.6625 6.5491 2.0771 H 1 noname 0.0283 52 H17 6.8609 8.4083 2.3380 H 1 noname 0.0283 53 H18 4.4165 8.6252 2.6516 H 1 noname 0.0283 54 H19 4.2181 6.7659 2.3907 H 1 noname 0.0283 55 H20 -1.1590 1.3256 -0.6278 H 1 noname 0.0652 56 H21 -0.4521 -3.1711 1.6496 H 1 noname 0.0646 57 H22 -2.7604 -2.3363 1.1452 H 1 noname 0.0629 58 H23 -4.5506 -1.7103 0.7632 H 1 noname 0.0652 59 H24 -2.9295 1.9607 -1.0129 H 1 noname 0.0630 60 H25 -5.2355 2.7990 -1.5212 H 1 noname 0.0651 61 H26 -10.0155 0.6480 -0.1896 H 1 noname 0.1278 62 H27 -9.7606 -1.0827 -0.1896 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 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 11 1 12 9 12 1 13 10 12 1 14 11 13 1 15 12 14 1 16 13 15 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 1 21 16 20 2 22 17 18 1 23 19 21 1 24 19 22 2 25 20 21 1 26 21 23 2 27 22 24 1 28 23 25 1 29 24 26 1 30 24 25 2 31 26 27 2 32 26 28 1 33 27 29 1 34 28 30 2 35 29 31 1 36 29 32 2 37 30 32 1 38 31 33 2 39 32 34 1 40 33 35 1 41 33 34 1 42 4 36 1 43 5 37 1 44 5 38 1 45 6 39 1 46 6 40 1 47 7 41 1 48 7 42 1 49 8 43 1 50 8 44 1 51 9 45 1 52 9 46 1 53 10 47 1 54 10 48 1 55 14 49 1 56 16 50 1 57 17 51 1 58 17 52 1 59 18 53 1 60 18 54 1 61 22 55 1 62 23 56 1 63 25 57 1 64 27 58 1 65 28 59 1 66 30 60 1 67 35 61 1 68 35 62 1 @SUBSTRUCTURE 1 noname 1