@MOLECULE 72941840 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6743 3.5093 4.2327 O.2 1 noname -0.2928 2 O2 -0.3080 10.0736 4.3595 O.3 1 noname -0.2687 3 N1 0.8682 7.2936 4.0803 N.3 1 noname -0.0244 4 N2 0.3524 3.0285 3.0900 N.3 1 noname -0.0643 5 N3 -0.5908 2.8390 0.3401 N.3 1 noname -0.3010 6 C1 1.9317 9.0855 2.7923 C.3 1 noname -0.0252 7 C2 3.2837 9.8605 2.8716 C.3 1 noname -0.0489 8 C3 1.5176 8.4116 1.4188 C.3 1 noname -0.0489 9 C4 1.9997 8.1239 3.9778 C.3 1 noname -0.0499 10 C5 2.2534 9.0034 0.1698 C.3 1 noname -0.0530 11 C6 4.3272 9.3692 1.8189 C.3 1 noname -0.0530 12 C7 3.7889 9.2069 0.3593 C.3 1 noname -0.0533 13 C8 -1.2369 1.9950 1.3998 C.3 1 noname 0.0198 14 C9 -0.3824 1.7952 2.6933 C.3 1 noname 0.0215 15 C10 -0.4300 7.6497 4.2068 C.2 1 noname -0.0432 16 C11 -0.2894 5.3971 3.9666 C.2 1 noname -0.0041 17 C12 1.1729 3.5253 1.9348 C.3 1 noname 0.0190 18 C13 0.9903 5.9602 3.9738 C.2 1 noname -0.0703 19 C14 0.3040 3.9645 0.7263 C.3 1 noname 0.0115 20 C15 -1.1948 6.4603 4.1497 C.2 1 noname -0.0051 21 C16 -0.5962 3.9600 3.7889 C.2 1 noname 0.0228 22 C17 -1.4351 0.6231 0.7626 C.3 1 noname -0.0483 23 C18 -1.0417 8.9405 4.3451 C.2 1 noname 0.0201 24 C19 -1.6123 3.3244 -0.5864 C.3 1 noname -0.0129 25 C20 -2.6107 6.4824 4.2762 C.2 1 noname -0.0389 26 C21 -2.4595 8.9679 4.4662 C.2 1 noname -0.0133 27 C22 -3.2271 7.7659 4.4430 C.2 1 noname -0.0407 28 C23 0.0612 10.3814 5.6957 C.3 1 noname 0.0424 29 H1 1.1447 9.8032 3.0238 H 1 noname 0.0319 30 H2 0.4399 8.4997 1.2812 H 1 noname 0.0270 31 H3 1.8268 7.3686 1.4872 H 1 noname 0.0270 32 H4 3.1005 10.9258 2.7318 H 1 noname 0.0270 33 H5 3.7008 9.7828 3.8756 H 1 noname 0.0270 34 H6 2.1181 8.6922 4.9003 H 1 noname 0.0475 35 H7 2.8571 7.4642 3.8443 H 1 noname 0.0475 36 H8 1.7927 9.9514 -0.1078 H 1 noname 0.0267 37 H9 2.0765 8.3613 -0.6930 H 1 noname 0.0267 38 H10 4.7635 8.4275 2.1520 H 1 noname 0.0267 39 H11 5.1736 10.0559 1.8108 H 1 noname 0.0267 40 H12 4.1211 10.0502 -0.2462 H 1 noname 0.0266 41 H13 4.2948 8.3234 -0.0300 H 1 noname 0.0266 42 H14 -2.2163 2.3908 1.6808 H 1 noname 0.0477 43 H15 -1.0298 1.4790 3.5112 H 1 noname 0.0452 44 H16 0.3699 1.0547 2.4218 H 1 noname 0.0452 45 H17 1.7908 4.3618 2.2611 H 1 noname 0.0449 46 H18 1.7762 2.6832 1.5957 H 1 noname 0.0449 47 H19 1.8684 5.4454 3.9091 H 1 noname 0.0799 48 H20 -0.2989 4.8281 1.0071 H 1 noname 0.0444 49 H21 0.8946 4.2996 -0.1263 H 1 noname 0.0444 50 H22 -1.9043 -0.0475 1.4825 H 1 noname 0.0247 51 H23 -2.0744 0.7190 -0.1150 H 1 noname 0.0247 52 H24 -0.4680 0.2176 0.4651 H 1 noname 0.0247 53 H25 -1.1430 3.9373 -1.3560 H 1 noname 0.0394 54 H26 -2.3428 3.9221 -0.0412 H 1 noname 0.0394 55 H27 -2.1126 2.4757 -1.0528 H 1 noname 0.0394 56 H28 -3.1623 5.6248 4.2496 H 1 noname 0.0629 57 H29 -2.9356 9.8638 4.5716 H 1 noname 0.0650 58 H30 -4.2403 7.8209 4.5476 H 1 noname 0.0623 59 H31 0.6536 11.2963 5.7073 H 1 noname 0.0535 60 H32 -0.8366 10.5222 6.2975 H 1 noname 0.0535 61 H33 0.6501 9.5620 6.1078 H 1 noname 0.0535 @BOND 1 1 21 2 2 2 23 1 3 2 28 1 4 3 9 1 5 3 15 1 6 3 18 1 7 4 14 1 8 4 17 1 9 4 21 1 10 5 13 1 11 5 19 1 12 5 24 1 13 6 7 1 14 6 8 1 15 6 9 1 16 6 29 1 17 7 11 1 18 7 32 1 19 7 33 1 20 8 10 1 21 8 30 1 22 8 31 1 23 9 34 1 24 9 35 1 25 10 12 1 26 10 36 1 27 10 37 1 28 11 12 1 29 11 38 1 30 11 39 1 31 12 40 1 32 12 41 1 33 13 14 1 34 13 22 1 35 13 42 1 36 14 43 1 37 14 44 1 38 15 20 2 39 15 23 1 40 16 18 2 41 16 20 1 42 16 21 1 43 17 19 1 44 17 45 1 45 17 46 1 46 18 47 1 47 19 48 1 48 19 49 1 49 20 25 1 50 22 50 1 51 22 51 1 52 22 52 1 53 23 26 2 54 24 53 1 55 24 54 1 56 24 55 1 57 25 27 2 58 25 56 1 59 26 27 1 60 26 57 1 61 27 58 1 62 28 59 1 63 28 60 1 64 28 61 1 @SUBSTRUCTURE 1 noname 1