@MOLECULE 178436 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1493 -2.0169 1.9981 O.2 1 noname -0.2883 2 C1 0.3245 -1.7927 0.8634 C.2 1 noname 0.0383 3 N1 0.3863 -2.7581 -0.2468 N.3 1 noname -0.0608 4 C2 0.9143 -0.5173 0.4149 C.2 1 noname 0.0422 5 C3 1.6567 -3.5140 -0.2612 C.3 1 noname 0.0353 6 C4 -0.6476 -2.9406 -1.1880 C.3 1 noname 0.0034 7 C5 2.3355 -0.5122 0.2208 C.2 1 noname 0.1076 8 C6 0.1685 0.6876 0.1554 C.2 1 noname 0.0738 9 C7 2.9071 -2.6690 -0.6197 C.3 1 noname 0.0843 10 C8 -0.4307 -1.9975 -2.3731 C.3 1 noname -0.0519 11 O2 3.1582 -1.6210 0.3427 O.3 1 noname -0.2253 12 N2 2.9537 0.6679 -0.0419 N.2 1 noname -0.2067 13 N3 0.9158 1.7639 -0.1303 N.2 1 noname -0.2354 14 C9 -1.2599 0.9409 0.1701 C.2 1 noname -0.0273 15 C10 4.1312 -3.5824 -0.7102 C.3 1 noname -0.0342 16 C11 2.6068 -1.9808 -1.9528 C.3 1 noname -0.0342 17 C12 2.2605 1.8218 -0.1908 C.2 1 noname 0.1041 18 C13 -1.7964 2.2710 -0.0828 C.2 1 noname -0.0200 19 C14 -2.1330 -0.1525 0.4234 C.2 1 noname -0.0200 20 N4 2.8231 3.0291 -0.5302 N.3 1 noname -0.0512 21 C15 -3.1915 2.5016 -0.0717 C.2 1 noname -0.0248 22 C16 -3.5165 0.0469 0.4276 C.2 1 noname -0.0248 23 C17 3.7562 3.1883 -1.6551 C.3 1 noname 0.0380 24 C18 2.3726 4.1796 0.2353 C.3 1 noname 0.0299 25 C19 -4.0303 1.3843 0.1879 C.2 1 noname -0.0064 26 C20 3.5145 4.5340 -2.4189 C.3 1 noname 0.0625 27 C21 3.7811 2.1006 -2.7612 C.3 1 noname -0.0468 28 C22 1.6753 5.1404 -0.7662 C.3 1 noname 0.0600 29 N5 -5.3379 1.7435 0.1888 N.3 1 noname -0.1235 30 O3 2.2849 5.2532 -2.0871 O.3 1 noname -0.3783 31 C23 -6.2043 1.0123 0.9999 C.2 1 noname 0.1257 32 O4 -5.6854 0.1495 1.7408 O.2 1 noname -0.2532 33 N6 -7.5949 1.1453 1.0694 N.3 1 noname -0.0994 34 C24 -8.2726 0.3145 1.9219 C.2 1 noname 0.0367 35 N7 -9.6359 0.5385 1.9599 N.2 1 noname -0.2306 36 C25 -7.7165 -0.7425 2.7632 C.2 1 noname -0.0020 37 C26 -10.5250 -0.1502 2.7265 C.2 1 noname 0.0031 38 C27 -8.6023 -1.4852 3.5780 C.2 1 noname -0.0347 39 C28 -9.9822 -1.1819 3.5487 C.2 1 noname -0.0294 40 H1 1.7916 -3.8489 0.7673 H 1 noname 0.0465 41 H2 1.5351 -4.2448 -1.0608 H 1 noname 0.0465 42 H3 -0.5361 -3.9648 -1.5440 H 1 noname 0.0433 43 H4 -1.5608 -2.6380 -0.6757 H 1 noname 0.0433 44 H5 -0.2652 -2.5828 -3.2776 H 1 noname 0.0243 45 H6 -1.3117 -1.3690 -2.5032 H 1 noname 0.0243 46 H7 0.4392 -1.3690 -2.1828 H 1 noname 0.0243 47 H8 4.4706 -3.8356 0.2942 H 1 noname 0.0260 48 H9 3.8653 -4.4944 -1.2446 H 1 noname 0.0260 49 H10 4.9297 -3.0678 -1.2446 H 1 noname 0.0260 50 H11 2.4340 -2.7352 -2.7203 H 1 noname 0.0260 51 H12 1.7181 -1.3584 -1.8484 H 1 noname 0.0260 52 H13 3.4546 -1.3584 -2.2394 H 1 noname 0.0260 53 H14 -1.1373 3.1151 -0.2854 H 1 noname 0.0630 54 H15 -1.7389 -1.1504 0.6157 H 1 noname 0.0630 55 H16 -3.6014 3.4948 -0.2548 H 1 noname 0.0639 56 H17 -4.1689 -0.8069 0.6105 H 1 noname 0.0639 57 H18 4.6687 3.1100 -1.0641 H 1 noname 0.0493 58 H19 1.6231 3.8069 0.9334 H 1 noname 0.0459 59 H20 3.2722 4.6674 0.6106 H 1 noname 0.0459 60 H21 4.3077 5.2153 -2.1112 H 1 noname 0.0582 61 H22 3.3930 4.2789 -3.4716 H 1 noname 0.0582 62 H23 3.7707 1.1131 -2.3000 H 1 noname 0.0247 63 H24 2.9053 2.2123 -3.4004 H 1 noname 0.0247 64 H25 4.6848 2.2123 -3.3604 H 1 noname 0.0247 65 H26 0.6900 4.7190 -0.9654 H 1 noname 0.0580 66 H27 1.7649 6.1429 -0.3479 H 1 noname 0.0580 67 H28 -5.6499 2.5145 -0.3841 H 1 noname 0.1385 68 H29 -8.0977 1.8252 0.5170 H 1 noname 0.1400 69 H30 -6.6517 -0.9746 2.7829 H 1 noname 0.0656 70 H31 -11.5843 0.1035 2.6853 H 1 noname 0.0839 71 H32 -8.2263 -2.2814 4.2204 H 1 noname 0.0624 72 H33 -10.6512 -1.7641 4.1825 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 10 44 1 49 10 45 1 50 10 46 1 51 15 47 1 52 15 48 1 53 15 49 1 54 16 50 1 55 16 51 1 56 16 52 1 57 18 53 1 58 19 54 1 59 21 55 1 60 22 56 1 61 23 57 1 62 24 58 1 63 24 59 1 64 26 60 1 65 26 61 1 66 27 62 1 67 27 63 1 68 27 64 1 69 28 65 1 70 28 66 1 71 29 67 1 72 33 68 1 73 36 69 1 74 37 70 1 75 38 71 1 76 39 72 1 @SUBSTRUCTURE 1 noname 1