@MOLECULE DB01824 89 94 1 SMALL USER_CHARGES @ATOM 1 O1 1.2977 -2.9856 -0.7518 O.2 1 noname -0.2901 2 C1 2.0484 -1.9894 -0.6710 C.2 1 noname 0.1510 3 C2 3.5513 -1.9511 -0.7780 C.3 1 noname 0.0844 4 C3 1.6519 -0.5289 -0.4408 C.3 1 noname 0.0414 5 N1 3.9285 -0.5274 -0.9732 N.3 1 noname -0.3038 6 C4 4.0110 -3.0295 -1.8166 C.3 1 noname -0.0023 7 C5 4.0411 -2.4188 0.5950 C.3 1 noname 0.0010 8 C6 0.1805 -0.1544 -0.7713 C.3 1 noname 0.0220 9 C7 2.7084 0.2249 -1.2539 C.3 1 noname 0.0066 10 C8 4.0700 -2.8258 -3.2823 C.2 1 noname -0.0540 11 C9 5.5359 -2.1200 0.8129 C.3 1 noname 0.0791 12 C10 -0.8206 -1.0579 -0.1554 C.2 1 noname -0.0524 13 C11 -0.1822 1.2165 -0.1258 C.3 1 noname 0.0737 14 C12 3.3575 -1.7426 -3.8922 C.2 1 noname -0.0566 15 C13 4.8049 -3.7832 -4.0716 C.2 1 noname -0.0566 16 O2 6.2410 -3.0929 0.0508 O.3 1 noname -0.3907 17 C14 5.9381 -2.3038 2.2698 C.3 1 noname 0.0849 18 C15 -1.4683 -0.4259 0.9336 C.2 1 noname -0.0493 19 C16 -1.1431 -2.4100 -0.5104 C.2 1 noname -0.0558 20 O3 0.9077 2.0736 0.2361 O.3 1 noname -0.3356 21 C17 -1.0065 0.9389 1.1422 C.3 1 noname 0.0236 22 C18 3.3470 -1.6503 -5.3237 C.2 1 noname -0.0604 23 C19 4.7833 -3.6780 -5.4933 C.2 1 noname -0.0604 24 N2 7.2980 -2.1714 2.3482 N.2 1 noname -0.1789 25 C20 5.2867 -1.4080 3.3631 C.3 1 noname -0.0026 26 C21 -2.4485 -1.0841 1.7284 C.2 1 noname -0.0601 27 C22 -2.1158 -3.0886 0.2847 C.2 1 noname -0.0652 28 C23 0.3993 3.2708 0.8059 C.3 1 noname 0.2110 29 C24 4.0463 -2.6305 -6.1119 C.2 1 noname -0.0616 30 C25 7.9554 -3.2599 2.3749 C.2 1 noname 0.0333 31 C26 5.5288 -1.7587 4.7931 C.2 1 noname -0.0540 32 C27 -2.7581 -2.4328 1.3795 C.2 1 noname -0.0618 33 O4 1.4793 4.1202 1.1644 O.3 1 noname -0.3558 34 N3 -0.3841 2.9490 1.9976 N.3 1 noname -0.2829 35 O5 9.2624 -3.3088 2.5384 O.3 1 noname -0.2124 36 O6 7.2972 -4.3951 2.2320 O.3 1 noname -0.2268 37 C28 6.3053 -2.8859 5.2538 C.2 1 noname -0.0566 38 C29 4.9766 -0.8260 5.7299 C.2 1 noname -0.0566 39 C30 9.6356 -4.7012 2.3949 C.3 1 noname 0.0935 40 C31 6.5708 -3.0219 6.6547 C.2 1 noname -0.0604 41 C32 5.2457 -0.9643 7.1228 C.2 1 noname -0.0604 42 C33 9.2663 -5.7474 3.4453 C.3 1 noname 0.0737 43 C34 11.1404 -4.8548 2.5328 C.3 1 noname -0.0002 44 C35 6.0488 -2.0499 7.5644 C.2 1 noname -0.0616 45 O7 10.0718 -6.8487 3.0522 O.3 1 noname -0.3785 46 C36 11.3824 -6.3245 2.8580 C.3 1 noname 0.0494 47 H1 1.6659 -0.2727 0.6186 H 1 noname 0.0404 48 H2 4.8584 -0.1364 -0.9234 H 1 noname 0.1232 49 H3 5.0562 -3.2210 -1.5734 H 1 noname 0.0339 50 H4 3.2758 -3.8295 -1.7296 H 1 noname 0.0339 51 H5 3.4997 -1.8213 1.3284 H 1 noname 0.0317 52 H6 3.9428 -3.5044 0.5969 H 1 noname 0.0317 53 H7 0.1071 -0.2178 -1.8570 H 1 noname 0.0387 54 H8 2.4876 0.1066 -2.3147 H 1 noname 0.0435 55 H9 2.8338 1.2217 -0.8311 H 1 noname 0.0435 56 H10 5.8034 -1.1159 0.4839 H 1 noname 0.0623 57 H11 -0.6677 1.8279 -0.8864 H 1 noname 0.0614 58 H12 2.8356 -1.0059 -3.2814 H 1 noname 0.0625 59 H13 5.3737 -4.5823 -3.5962 H 1 noname 0.0625 60 H14 6.6840 -3.7042 0.6437 H 1 noname 0.2105 61 H15 5.6776 -3.3341 2.5122 H 1 noname 0.0583 62 H16 -0.6652 -2.9051 -1.3557 H 1 noname 0.0625 63 H17 -0.3389 0.9283 2.0038 H 1 noname 0.0343 64 H18 -1.8855 1.5834 1.1418 H 1 noname 0.0343 65 H19 2.8090 -0.8375 -5.8115 H 1 noname 0.0622 66 H20 5.3287 -4.3963 -6.1055 H 1 noname 0.0622 67 H21 5.7430 -0.4245 3.2515 H 1 noname 0.0339 68 H22 4.2100 -1.5264 3.2409 H 1 noname 0.0339 69 H23 -2.9375 -0.5806 2.5623 H 1 noname 0.0625 70 H24 -2.3718 -4.1223 0.0526 H 1 noname 0.0622 71 H25 -0.2124 3.7796 0.0608 H 1 noname 0.1111 72 H26 4.0172 -2.5783 -7.2002 H 1 noname 0.0622 73 H27 -3.5026 -2.9747 1.9629 H 1 noname 0.0622 74 H28 1.5430 4.1703 2.1210 H 1 noname 0.2147 75 H29 0.0763 2.8378 2.8897 H 1 noname 0.1233 76 H30 -1.3856 2.8378 1.9288 H 1 noname 0.1233 77 H31 7.0885 -4.7551 3.0972 H 1 noname 0.2220 78 H32 6.6871 -3.6266 4.5511 H 1 noname 0.0625 79 H33 4.3482 -0.0065 5.3809 H 1 noname 0.0625 80 H34 9.0984 -4.8371 1.4563 H 1 noname 0.0635 81 H35 7.1646 -3.8574 7.0252 H 1 noname 0.0622 82 H36 4.8429 -0.2497 7.8405 H 1 noname 0.0622 83 H37 9.6193 -5.4197 4.4231 H 1 noname 0.0593 84 H38 8.2255 -6.0428 3.3125 H 1 noname 0.0593 85 H39 11.5805 -4.6568 1.5554 H 1 noname 0.0317 86 H40 11.4510 -4.2703 3.3988 H 1 noname 0.0317 87 H41 6.2700 -2.1394 8.6279 H 1 noname 0.0622 88 H42 11.7952 -6.8190 1.9787 H 1 noname 0.0567 89 H43 11.8981 -6.3956 3.8157 H 1 noname 0.0567 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 9 1 10 6 10 1 11 7 11 1 12 8 12 1 13 8 13 1 14 10 14 2 15 10 15 1 16 11 16 1 17 11 17 1 18 12 18 2 19 12 19 1 20 13 20 1 21 13 21 1 22 14 22 1 23 15 23 2 24 17 24 1 25 17 25 1 26 18 26 1 27 18 21 1 28 19 27 2 29 20 28 1 30 22 29 2 31 23 29 1 32 24 30 2 33 25 31 1 34 26 32 2 35 27 32 1 36 28 33 1 37 28 34 1 38 30 35 1 39 30 36 1 40 31 37 2 41 31 38 1 42 39 35 1 43 37 40 1 44 38 41 2 45 39 42 1 46 39 43 1 47 40 44 2 48 41 44 1 49 42 45 1 50 43 46 1 51 45 46 1 52 4 47 1 53 5 48 1 54 6 49 1 55 6 50 1 56 7 51 1 57 7 52 1 58 8 53 1 59 9 54 1 60 9 55 1 61 11 56 1 62 13 57 1 63 14 58 1 64 15 59 1 65 16 60 1 66 17 61 1 67 19 62 1 68 21 63 1 69 21 64 1 70 22 65 1 71 23 66 1 72 25 67 1 73 25 68 1 74 26 69 1 75 27 70 1 76 28 71 1 77 29 72 1 78 32 73 1 79 33 74 1 80 34 75 1 81 34 76 1 82 36 77 1 83 37 78 1 84 38 79 1 85 39 80 1 86 40 81 1 87 41 82 1 88 42 83 1 89 42 84 1 90 43 85 1 91 43 86 1 92 44 87 1 93 46 88 1 94 46 89 1 @SUBSTRUCTURE 1 noname 1