@MOLECULE DB02123 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 3.9661 -4.9602 0.2478 O.2 1 noname -0.2506 2 C1 4.2719 -4.8069 -0.9544 C.2 1 noname 0.1423 3 O2 4.9578 -5.7709 -1.6046 O.3 1 noname -0.2148 4 C2 3.8874 -3.5854 -1.6555 C.3 1 noname 0.0888 5 N1 5.0440 -2.9262 -2.1201 N.3 1 noname -0.0734 6 C3 4.9329 -1.7749 -2.7967 C.2 1 noname 0.0399 7 O3 3.9775 -1.0030 -2.5642 O.2 1 noname -0.2963 8 C4 5.9276 -1.4221 -3.8054 C.3 1 noname 0.0214 9 C5 5.2713 -0.5680 -4.8921 C.3 1 noname -0.0421 10 C6 6.3138 -0.1983 -5.9492 C.3 1 noname -0.0404 11 C7 5.6513 0.6638 -7.0461 C.3 1 noname -0.0331 12 C8 6.8796 -1.4743 -6.5757 C.3 1 noname -0.0622 13 C9 6.4973 1.1748 -8.2440 C.3 1 noname -0.0262 14 C10 4.8888 1.8784 -6.4782 C.3 1 noname -0.0493 15 C11 5.3636 2.0914 -8.8176 C.3 1 noname -0.0301 16 C12 6.7194 0.0370 -9.2824 C.3 1 noname -0.0470 17 C13 7.8725 1.8728 -7.8748 C.3 1 noname -0.0591 18 C14 4.7975 2.8944 -7.6327 C.3 1 noname -0.0492 19 C15 5.7921 2.8367 -10.1021 C.3 1 noname -0.0085 20 C16 7.1380 0.5476 -10.6875 C.3 1 noname -0.0490 21 C17 4.7734 3.7979 -10.7753 C.3 1 noname 0.0578 22 C18 6.4910 1.9093 -11.1892 C.3 1 noname -0.0301 23 O4 3.7180 3.1537 -11.4785 O.3 1 noname -0.3927 24 C19 5.4907 4.7276 -11.7802 C.3 1 noname -0.0232 25 C20 7.3695 2.8259 -12.1648 C.3 1 noname -0.0262 26 C21 6.5206 4.0511 -12.7543 C.3 1 noname -0.0308 27 C22 8.0982 1.9996 -13.2892 C.3 1 noname -0.0448 28 C23 8.5916 3.4597 -11.4285 C.3 1 noname -0.0591 29 C24 5.8648 3.7617 -14.1412 C.3 1 noname -0.0235 30 C25 8.1919 2.6060 -14.7208 C.3 1 noname -0.0264 31 C26 6.9107 3.3281 -15.2122 C.3 1 noname 0.0544 32 O5 6.2725 2.5373 -16.2040 O.3 1 noname -0.3930 33 H1 5.3731 -6.3546 -0.9655 H 1 noname 0.2213 34 H2 3.3295 -3.8817 -2.5438 H 1 noname 0.0541 35 H3 3.4319 -2.9192 -0.9229 H 1 noname 0.0541 36 H4 5.9743 -3.2873 -1.9644 H 1 noname 0.1315 37 H5 6.6629 -0.7989 -3.2963 H 1 noname 0.0361 38 H6 6.2343 -2.3614 -4.2654 H 1 noname 0.0361 39 H7 4.5330 -1.1999 -5.3858 H 1 noname 0.0274 40 H8 4.9615 0.3626 -4.4166 H 1 noname 0.0274 41 H9 7.1227 0.3583 -5.4760 H 1 noname 0.0303 42 H10 4.9917 -0.0996 -7.4587 H 1 noname 0.0311 43 H11 7.1845 -2.1620 -5.7869 H 1 noname 0.0233 44 H12 6.1151 -1.9457 -7.1933 H 1 noname 0.0233 45 H13 7.7422 -1.2242 -7.1933 H 1 noname 0.0233 46 H14 3.8748 1.5517 -6.2475 H 1 noname 0.0270 47 H15 5.5092 2.3214 -5.6992 H 1 noname 0.0270 48 H16 4.5096 1.5497 -9.2241 H 1 noname 0.0312 49 H17 7.5648 -0.5436 -8.9133 H 1 noname 0.0272 50 H18 5.7482 -0.4392 -9.4164 H 1 noname 0.0272 51 H19 7.9743 1.9245 -6.7908 H 1 noname 0.0236 52 H20 8.6971 1.2933 -8.2900 H 1 noname 0.0236 53 H21 7.8915 2.8805 -8.2900 H 1 noname 0.0236 54 H22 3.7445 3.0967 -7.8286 H 1 noname 0.0270 55 H23 5.4801 3.7171 -7.4198 H 1 noname 0.0270 56 H24 6.5095 3.5189 -9.6460 H 1 noname 0.0335 57 H25 8.2063 0.7457 -10.6009 H 1 noname 0.0270 58 H26 6.7796 -0.2177 -11.3760 H 1 noname 0.0270 59 H27 4.2475 4.3198 -9.9758 H 1 noname 0.0603 60 H28 5.6983 1.4468 -11.7772 H 1 noname 0.0312 61 H29 3.0987 2.7756 -10.8499 H 1 noname 0.2104 62 H30 4.6969 5.1162 -12.4182 H 1 noname 0.0296 63 H31 6.0764 5.4087 -11.1629 H 1 noname 0.0296 64 H32 7.2822 4.8141 -12.9151 H 1 noname 0.0310 65 H33 9.1333 1.9222 -12.9564 H 1 noname 0.0273 66 H34 7.4965 1.0991 -13.4122 H 1 noname 0.0273 67 H35 8.4457 3.3841 -10.3509 H 1 noname 0.0236 68 H36 9.5009 2.9288 -11.7102 H 1 noname 0.0236 69 H37 8.6814 4.5089 -11.7102 H 1 noname 0.0236 70 H38 5.2085 2.9039 -13.9941 H 1 noname 0.0296 71 H39 5.4530 4.7100 -14.4865 H 1 noname 0.0296 72 H40 8.9580 3.3792 -14.6635 H 1 noname 0.0293 73 H41 8.3233 1.7573 -15.3920 H 1 noname 0.0293 74 H42 7.2522 4.2432 -15.6959 H 1 noname 0.0600 75 H43 5.7316 1.8671 -15.7798 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 11 13 1 13 11 14 1 14 13 15 1 15 13 16 1 16 13 17 1 17 14 18 1 18 19 15 1 19 15 18 1 20 16 20 1 21 19 21 1 22 19 22 1 23 22 20 1 24 21 23 1 25 21 24 1 26 22 25 1 27 26 24 1 28 25 27 1 29 25 28 1 30 25 26 1 31 26 29 1 32 27 30 1 33 29 31 1 34 30 31 1 35 31 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 12 45 1 49 14 46 1 50 14 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 17 51 1 55 17 52 1 56 17 53 1 57 18 54 1 58 18 55 1 59 19 56 1 60 20 57 1 61 20 58 1 62 21 59 1 63 22 60 1 64 23 61 1 65 24 62 1 66 24 63 1 67 26 64 1 68 27 65 1 69 27 66 1 70 28 67 1 71 28 68 1 72 28 69 1 73 29 70 1 74 29 71 1 75 30 72 1 76 30 73 1 77 31 74 1 78 32 75 1 @SUBSTRUCTURE 1 noname 1