@MOLECULE DB04016 84 90 1 SMALL USER_CHARGES @ATOM 1 P1 3.1955 -1.7789 -1.9468 P 1 noname 0.0214 2 O1 3.0836 -3.2230 -1.6820 O.2 1 noname -0.2265 3 O2 4.7297 -1.3485 -1.7557 O.3 1 noname -0.1914 4 O3 2.8540 -1.5074 -3.4822 O.3 1 noname -0.1914 5 C1 2.1552 -0.8329 -0.9269 C.3 1 noname 0.1545 6 C2 0.7142 -0.6311 -1.2482 C.2 1 noname -0.0303 7 C3 2.7770 0.5228 -0.5700 C.2 1 noname 0.1138 8 C4 -0.3070 -0.5880 -0.2231 C.2 1 noname -0.0316 9 C5 0.3349 -0.4109 -2.6030 C.2 1 noname -0.0451 10 O4 2.8721 1.4075 -1.4480 O.2 1 noname -0.2891 11 C6 3.2703 0.8008 0.8117 C.2 1 noname 0.0265 12 C7 -1.6880 -0.4047 -0.6192 C.2 1 noname -0.0383 13 C8 -0.0581 -0.7020 1.1976 C.2 1 noname -0.0446 14 C9 -1.0146 -0.2506 -2.9936 C.2 1 noname -0.0536 15 C10 3.7984 2.1091 1.1144 C.2 1 noname 0.0331 16 C11 3.1822 -0.1674 1.8522 C.2 1 noname 0.0088 17 C12 -2.0125 -0.2547 -1.9960 C.2 1 noname -0.0467 18 C13 -2.7642 -0.3267 0.3184 C.2 1 noname -0.0472 19 C14 -1.1100 -0.6171 2.1410 C.2 1 noname -0.0565 20 C15 3.7600 3.2814 0.2315 C.2 1 noname 0.0247 21 C16 4.3050 2.4731 2.3769 C.2 1 noname 0.0071 22 C17 3.6313 0.2107 3.1365 C.2 1 noname -0.0174 23 C18 -2.4558 -0.4209 1.7019 C.2 1 noname -0.0569 24 O5 2.7087 3.7154 -0.2871 O.2 1 noname -0.2935 25 N1 5.0836 3.8975 0.0159 N.3 1 noname -0.0667 26 C19 4.2215 1.5143 3.3859 C.2 1 noname -0.0117 27 C20 3.4984 -0.7225 4.2011 C.2 1 noname -0.0429 28 C21 4.9561 4.7580 -1.1472 C.3 1 noname 0.0196 29 C22 6.2451 3.6911 0.7882 C.3 1 noname -0.0051 30 C23 4.7113 1.8878 4.6672 C.2 1 noname -0.0427 31 C24 3.9817 -0.3444 5.4866 C.2 1 noname -0.0565 32 C25 5.9923 5.9024 -0.8941 C.3 1 noname -0.0236 33 C26 5.0845 3.8692 -2.4433 C.3 1 noname -0.0236 34 C27 4.5823 0.9325 5.7116 C.2 1 noname -0.0566 35 C28 6.8326 6.1935 -2.1754 C.3 1 noname 0.0076 36 C29 6.5732 3.7538 -2.8381 C.3 1 noname 0.0076 37 N2 7.2533 5.0493 -3.0240 N.3 1 noname -0.0678 38 C30 8.2257 5.1904 -3.9350 C.2 1 noname 0.0153 39 O6 8.9503 4.2160 -4.2318 O.2 1 noname -0.2949 40 C31 8.4287 6.4203 -4.5500 C.2 1 noname -0.0061 41 C32 9.4375 6.5667 -5.4951 C.2 1 noname -0.0039 42 C33 7.6230 7.5038 -4.2200 C.2 1 noname -0.0128 43 C34 9.6405 7.7966 -6.1101 C.2 1 noname -0.0272 44 C35 7.8259 8.7337 -4.8350 C.2 1 noname -0.0323 45 C36 8.8347 8.8801 -5.7801 C.2 1 noname -0.0273 46 C37 10.6492 7.9430 -7.0551 C.2 1 noname -0.0459 47 C38 9.0377 10.1100 -6.3951 C.2 1 noname -0.0443 48 C39 10.8522 9.1729 -7.6701 C.2 1 noname -0.0568 49 C40 10.0464 10.2564 -7.3401 C.2 1 noname -0.0567 50 H1 4.9318 -1.2918 -0.8189 H 1 noname 0.2259 51 H2 2.7522 -2.3448 -3.9403 H 1 noname 0.2259 52 H3 1.9510 -1.3980 -0.0174 H 1 noname 0.0591 53 H4 1.1074 -0.3633 -3.3706 H 1 noname 0.0626 54 H5 0.9548 -0.8568 1.5692 H 1 noname 0.0629 55 H6 -1.2805 -0.1261 -4.0434 H 1 noname 0.0622 56 H7 2.7839 -1.1658 1.6714 H 1 noname 0.0636 57 H8 -3.0544 -0.1398 -2.2948 H 1 noname 0.0629 58 H9 -3.7946 -0.1986 -0.0133 H 1 noname 0.0629 59 H10 -0.8841 -0.7027 3.2039 H 1 noname 0.0622 60 H11 4.7425 3.4536 2.5647 H 1 noname 0.0637 61 H12 -3.2596 -0.3417 2.4338 H 1 noname 0.0622 62 H13 3.0402 -1.6978 4.0368 H 1 noname 0.0629 63 H14 3.9724 5.2186 -1.2386 H 1 noname 0.0473 64 H15 5.9902 3.7364 1.8470 H 1 noname 0.0399 65 H16 6.6658 2.7125 0.5573 H 1 noname 0.0399 66 H17 6.9772 4.4650 0.5573 H 1 noname 0.0399 67 H18 5.1656 2.8632 4.8411 H 1 noname 0.0629 68 H19 3.8900 -1.0466 6.3152 H 1 noname 0.0622 69 H20 5.4141 6.8045 -0.6944 H 1 noname 0.0296 70 H21 6.6915 5.5267 -0.1471 H 1 noname 0.0296 71 H22 4.7567 2.8641 -2.1779 H 1 noname 0.0296 72 H23 4.5912 4.4074 -3.2527 H 1 noname 0.0296 73 H24 4.9515 1.1845 6.7057 H 1 noname 0.0622 74 H25 6.1846 6.7768 -2.8297 H 1 noname 0.0436 75 H26 7.7742 6.6153 -1.8240 H 1 noname 0.0436 76 H27 7.0843 3.2885 -1.9953 H 1 noname 0.0436 77 H28 6.5998 3.2811 -3.8200 H 1 noname 0.0436 78 H29 10.0693 5.7171 -5.7539 H 1 noname 0.0637 79 H30 6.8319 7.3890 -3.4790 H 1 noname 0.0630 80 H31 7.1941 9.5833 -4.5762 H 1 noname 0.0629 81 H32 11.2811 7.0934 -7.3139 H 1 noname 0.0629 82 H33 8.4058 10.9596 -6.1363 H 1 noname 0.0629 83 H34 11.6432 9.2877 -8.4112 H 1 noname 0.0622 84 H35 10.2056 11.2209 -7.8224 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 5 1 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 2 9 7 10 2 10 7 11 1 11 8 12 1 12 8 13 2 13 9 14 1 14 11 15 1 15 11 16 2 16 12 17 1 17 12 18 2 18 13 19 1 19 14 17 2 20 15 20 1 21 15 21 2 22 16 22 1 23 18 23 1 24 19 23 2 25 20 24 2 26 20 25 1 27 21 26 1 28 22 27 2 29 22 26 1 30 25 28 1 31 25 29 1 32 26 30 2 33 27 31 1 34 28 32 1 35 28 33 1 36 30 34 1 37 31 34 2 38 32 35 1 39 33 36 1 40 35 37 1 41 36 37 1 42 37 38 1 43 38 39 2 44 38 40 1 45 40 41 2 46 40 42 1 47 41 43 1 48 42 44 2 49 43 45 1 50 43 46 2 51 44 45 1 52 45 47 2 53 46 48 1 54 47 49 1 55 48 49 2 56 3 50 1 57 4 51 1 58 5 52 1 59 9 53 1 60 13 54 1 61 14 55 1 62 16 56 1 63 17 57 1 64 18 58 1 65 19 59 1 66 21 60 1 67 23 61 1 68 27 62 1 69 28 63 1 70 29 64 1 71 29 65 1 72 29 66 1 73 30 67 1 74 31 68 1 75 32 69 1 76 32 70 1 77 33 71 1 78 33 72 1 79 34 73 1 80 35 74 1 81 35 75 1 82 36 76 1 83 36 77 1 84 41 78 1 85 42 79 1 86 44 80 1 87 46 81 1 88 47 82 1 89 48 83 1 90 49 84 1 @SUBSTRUCTURE 1 noname 1