@MOLECULE 73425487 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 1.7864 -2.5273 0.0555 O.3 1 noname -0.2058 2 O2 -0.5099 -3.0484 0.4437 O.2 1 noname -0.2528 3 O3 -0.8077 0.3982 6.5167 O.3 1 noname -0.2671 4 O4 -1.5241 3.0436 5.9831 O.3 1 noname -0.2740 5 O5 5.8269 1.0659 -1.9103 O.3 1 noname -0.2674 6 O6 -3.7567 5.4502 2.9812 O.3 1 noname -0.3951 7 O7 5.6610 3.7998 -1.8339 O.3 1 noname -0.2760 8 O8 -2.0489 5.1837 5.3968 O.2 1 noname -0.2946 9 O9 2.2053 7.6422 5.9651 O.3 1 noname -0.2665 10 O10 3.6755 7.0287 3.7359 O.3 1 noname -0.2739 11 C1 1.4693 -0.2042 0.5514 C.3 1 noname -0.0006 12 C2 0.5695 -1.0415 1.4332 C.3 1 noname 0.0544 13 C3 2.3586 -1.2333 -0.1535 C.3 1 noname 0.0603 14 C4 -0.8417 -0.4497 1.6118 C.3 1 noname -0.0152 15 C5 2.3358 0.7056 1.4246 C.3 1 noname -0.0219 16 C6 0.4944 -2.3220 0.6055 C.2 1 noname 0.1420 17 C7 -1.0386 0.3807 2.8017 C.2 1 noname -0.0551 18 C8 3.2043 1.5138 0.5735 C.2 1 noname -0.0577 19 C9 -1.4533 1.7098 2.5307 C.2 1 noname -0.0511 20 C10 -0.8379 -0.0740 4.1493 C.2 1 noname -0.0176 21 C11 -1.6043 2.5964 3.6274 C.2 1 noname -0.0110 22 C12 4.1153 0.8962 -0.2755 C.2 1 noname -0.0185 23 C13 -1.9580 3.9722 3.3135 C.3 1 noname 0.0731 24 C14 3.1201 2.9007 0.6123 C.2 1 noname -0.0596 25 C15 -1.0022 0.8163 5.2479 C.2 1 noname 0.0269 26 C16 -1.3793 2.1662 4.9673 C.2 1 noname 0.0317 27 C17 4.9421 1.6656 -1.0858 C.2 1 noname 0.0244 28 C18 3.9469 3.6701 -0.1979 C.2 1 noname -0.0229 29 C19 -3.4115 4.1073 3.2875 C.3 1 noname 0.0574 30 C20 -1.3782 4.9038 4.3798 C.2 1 noname 0.0965 31 C21 4.8579 3.0525 -1.0470 C.2 1 noname 0.0236 32 C22 -0.1056 5.4389 4.2177 C.2 1 noname -0.0226 33 C23 0.5518 0.5947 6.8767 C.3 1 noname 0.0424 34 C24 0.4211 6.2852 5.1864 C.2 1 noname 0.0196 35 C25 0.6403 5.1277 3.0868 C.2 1 noname -0.0199 36 C26 5.2141 0.8267 -3.1688 C.3 1 noname 0.0424 37 C27 1.6937 6.8203 5.0242 C.2 1 noname 0.0365 38 C28 1.9129 5.6627 2.9246 C.2 1 noname -0.0108 39 C29 2.4396 6.5091 3.8933 C.2 1 noname 0.0425 40 C30 1.8601 8.9852 5.6587 C.3 1 noname 0.0424 41 H1 0.8654 0.3208 -0.1887 H 1 noname 0.0338 42 H2 1.1058 -1.2277 2.3673 H 1 noname 0.0416 43 H3 2.3881 -1.0173 -1.2214 H 1 noname 0.0576 44 H4 3.3696 -1.2399 0.2537 H 1 noname 0.0576 45 H5 -1.5768 -1.2545 1.6047 H 1 noname 0.0324 46 H6 -1.0606 0.1474 0.7266 H 1 noname 0.0324 47 H7 1.6949 1.3601 2.0153 H 1 noname 0.0320 48 H8 2.9457 0.0959 2.0913 H 1 noname 0.0320 49 H9 -1.6372 2.0186 1.5761 H 1 noname 0.0629 50 H10 -0.5749 -1.0445 4.3209 H 1 noname 0.0654 51 H11 4.1771 -0.1215 -0.3040 H 1 noname 0.0654 52 H12 -1.5508 4.2386 2.3381 H 1 noname 0.0461 53 H13 2.4516 3.3538 1.2353 H 1 noname 0.0626 54 H14 3.8851 4.6878 -0.1695 H 1 noname 0.0651 55 H15 -3.8245 3.4436 2.5279 H 1 noname 0.0574 56 H16 -3.8186 3.8410 4.2629 H 1 noname 0.0574 57 H17 -1.3350 2.5936 6.8329 H 1 noname 0.2183 58 H18 -4.7323 5.5409 2.9637 H 1 noname 0.2100 59 H19 0.7088 0.2571 7.9012 H 1 noname 0.0535 60 H20 0.7981 1.6538 6.8014 H 1 noname 0.0535 61 H21 1.1919 0.0240 6.2040 H 1 noname 0.0535 62 H22 -0.1262 6.5136 6.0163 H 1 noname 0.0658 63 H23 0.2538 4.5066 2.3759 H 1 noname 0.0631 64 H24 5.4733 4.7499 -1.6836 H 1 noname 0.2183 65 H25 5.9285 0.3425 -3.8346 H 1 noname 0.0535 66 H26 4.3472 0.1799 -3.0337 H 1 noname 0.0535 67 H27 4.8963 1.7741 -3.6041 H 1 noname 0.0535 68 H28 2.4602 5.4344 2.0948 H 1 noname 0.0651 69 H29 4.0587 6.7103 2.8920 H 1 noname 0.2183 70 H30 2.2731 9.6488 6.4184 H 1 noname 0.0535 71 H31 0.7749 9.0860 5.6393 H 1 noname 0.0535 72 H32 2.2672 9.2515 4.6833 H 1 noname 0.0535 @BOND 1 1 13 1 2 1 16 1 3 2 16 2 4 3 25 1 5 3 33 1 6 4 26 1 7 4 57 1 8 5 27 1 9 5 36 1 10 6 29 1 11 6 58 1 12 7 31 1 13 7 64 1 14 8 30 2 15 9 37 1 16 9 40 1 17 10 39 1 18 10 69 1 19 11 12 1 20 11 13 1 21 11 15 1 22 11 41 1 23 12 14 1 24 12 16 1 25 12 42 1 26 13 43 1 27 13 44 1 28 14 17 1 29 14 45 1 30 14 46 1 31 15 18 1 32 15 47 1 33 15 48 1 34 17 19 2 35 17 20 1 36 18 22 2 37 18 24 1 38 19 21 1 39 19 49 1 40 20 25 2 41 20 50 1 42 21 23 1 43 21 26 2 44 22 27 1 45 22 51 1 46 23 29 1 47 23 30 1 48 23 52 1 49 24 28 2 50 24 53 1 51 25 26 1 52 27 31 2 53 28 31 1 54 28 54 1 55 29 55 1 56 29 56 1 57 30 32 1 58 32 34 2 59 32 35 1 60 33 59 1 61 33 60 1 62 33 61 1 63 34 37 1 64 34 62 1 65 35 38 2 66 35 63 1 67 36 65 1 68 36 66 1 69 36 67 1 70 37 39 2 71 38 39 1 72 38 68 1 73 40 70 1 74 40 71 1 75 40 72 1 @SUBSTRUCTURE 1 noname 1