@MOLECULE 71587585 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 -13.4890 -5.3350 -3.6073 O.3 1 noname -0.2666 2 O2 -12.7597 -4.9570 -1.0323 O.3 1 noname -0.2643 3 O3 -13.7742 -5.5679 -6.3614 O.3 1 noname -0.2616 4 O4 -12.0440 -6.1557 -10.0137 O.3 1 noname -0.1269 5 O5 -12.7060 -7.1352 1.3270 O.2 1 noname -0.2940 6 O6 -13.8478 -5.5882 -8.8880 O.2 1 noname -0.2503 7 O7 -7.9523 -7.9617 2.7708 O.3 1 noname -0.2177 8 O8 -7.8827 -6.0940 1.5008 O.2 1 noname -0.2544 9 O9 -10.7384 -5.8152 -12.3694 O.3 1 noname -0.1992 10 O10 -12.5687 -6.2712 3.7770 O.3 1 noname -0.2849 11 O11 -9.3175 -7.4941 -11.6683 O.2 1 noname -0.2434 12 O12 -12.4045 -5.3151 6.1810 O.3 1 noname -0.2808 13 C1 -11.4811 -6.2605 -2.6360 C.2 1 noname 0.0178 14 C2 -11.7780 -6.2264 -5.1039 C.2 1 noname 0.0231 15 C3 -10.1683 -6.7907 -2.8201 C.2 1 noname -0.0082 16 C4 -10.4460 -6.6764 -5.2486 C.2 1 noname -0.0004 17 C5 -12.2886 -5.9698 -3.7909 C.2 1 noname 0.0480 18 C6 -9.6523 -6.9106 -4.1116 C.2 1 noname -0.0339 19 C7 -11.8620 -5.9858 -1.2900 C.2 1 noname 0.0616 20 C8 -12.5055 -6.0260 -6.3149 C.2 1 noname 0.0765 21 C9 -9.8642 -7.1963 -0.4186 C.2 1 noname 0.0039 22 C10 -11.1246 -6.5573 -0.1928 C.2 1 noname 0.0238 23 C11 -9.3440 -7.1603 -1.7304 C.2 1 noname -0.0371 24 C12 -11.9441 -6.2104 -7.6022 C.2 1 noname 0.0422 25 C13 -9.8557 -6.8515 -6.5264 C.2 1 noname -0.0263 26 C14 -10.5934 -6.6316 -7.7100 C.2 1 noname 0.0257 27 C15 -9.0414 -7.9512 0.5686 C.3 1 noname 0.0594 28 C16 -10.0034 -6.8285 -8.9726 C.2 1 noname 0.0482 29 C17 -11.6811 -6.4439 1.1177 C.2 1 noname 0.0891 30 C18 -12.6563 -5.9722 -8.8212 C.2 1 noname 0.1204 31 C19 -10.7547 -6.5699 -10.1350 C.2 1 noname 0.0959 32 C20 -8.2739 -7.2752 1.6335 C.2 1 noname 0.1371 33 C21 -14.6782 -6.1261 -3.8074 C.3 1 noname 0.0423 34 C22 -11.1000 -5.6991 2.1196 C.2 1 noname 0.0675 35 C23 -14.1093 -5.2955 -0.6238 C.3 1 noname 0.0424 36 C24 -13.7628 -4.1503 -6.4438 C.3 1 noname 0.0424 37 C25 -10.2322 -6.6682 -11.4269 C.2 1 noname 0.1292 38 C26 -11.4291 -5.6798 3.4295 C.2 1 noname -0.0015 39 C27 -10.6411 -5.1404 4.4825 C.2 1 noname -0.0029 40 C28 -11.1131 -5.0727 5.8298 C.2 1 noname 0.0200 41 C29 -9.2829 -4.7689 4.2803 C.2 1 noname -0.0293 42 C30 -10.2362 -4.7895 6.8985 C.2 1 noname -0.0257 43 C31 -8.3931 -4.5577 5.3443 C.2 1 noname -0.0665 44 C32 -10.3118 -5.6826 -13.7253 C.3 1 noname 0.0457 45 C33 -8.8695 -4.5742 6.6600 C.2 1 noname -0.0481 46 H1 -8.6758 -7.1540 -4.2400 H 1 noname 0.0635 47 H2 -8.3523 -7.3976 -1.9360 H 1 noname 0.0632 48 H3 -8.8669 -7.1293 -6.6042 H 1 noname 0.0635 49 H4 -9.6398 -8.7514 1.0041 H 1 noname 0.0422 50 H5 -8.2507 -8.4541 0.0118 H 1 noname 0.0422 51 H6 -9.0320 -7.1397 -9.0534 H 1 noname 0.0659 52 H7 -15.5591 -5.5086 -3.6319 H 1 noname 0.0535 53 H8 -14.6780 -6.9649 -3.1114 H 1 noname 0.0535 54 H9 -14.6963 -6.5026 -4.8302 H 1 noname 0.0535 55 H10 -10.3284 -5.1548 1.8334 H 1 noname 0.0691 56 H11 -14.6803 -4.3812 -0.4628 H 1 noname 0.0535 57 H12 -14.5866 -5.8894 -1.4033 H 1 noname 0.0535 58 H13 -14.0754 -5.8705 0.3016 H 1 noname 0.0535 59 H14 -14.7874 -3.7803 -6.4813 H 1 noname 0.0535 60 H15 -13.2600 -3.7395 -5.5683 H 1 noname 0.0535 61 H16 -13.2323 -3.8430 -7.3451 H 1 noname 0.0535 62 H17 -7.4262 -7.5489 3.4906 H 1 noname 0.2213 63 H18 -8.8825 -4.6816 3.3542 H 1 noname 0.0630 64 H19 -13.3158 -5.8393 3.3125 H 1 noname 0.2182 65 H20 -10.5883 -4.7584 7.8605 H 1 noname 0.0650 66 H21 -7.3983 -4.4010 5.1564 H 1 noname 0.0622 67 H22 -10.9105 -4.9187 -14.2215 H 1 noname 0.0536 68 H23 -10.4381 -6.6347 -14.2406 H 1 noname 0.0536 69 H24 -9.2613 -5.3931 -13.7490 H 1 noname 0.0536 70 H25 -8.2256 -4.4207 7.4371 H 1 noname 0.0623 71 H26 -12.5041 -5.2129 7.1505 H 1 noname 0.2182 @BOND 1 1 17 1 2 1 33 1 3 2 19 1 4 2 35 1 5 3 20 1 6 3 36 1 7 4 30 1 8 4 31 1 9 5 29 2 10 6 30 2 11 7 32 1 12 7 62 1 13 8 32 2 14 9 37 1 15 9 44 1 16 10 38 1 17 10 64 1 18 11 37 2 19 12 40 1 20 12 71 1 21 13 15 1 22 13 17 1 23 13 19 2 24 14 16 1 25 14 17 2 26 14 20 1 27 15 18 1 28 15 23 2 29 16 18 2 30 16 25 1 31 18 46 1 32 19 22 1 33 20 24 2 34 21 22 2 35 21 23 1 36 21 27 1 37 22 29 1 38 23 47 1 39 24 26 1 40 24 30 1 41 25 26 2 42 25 48 1 43 26 28 1 44 27 32 1 45 27 49 1 46 27 50 1 47 28 31 2 48 28 51 1 49 29 34 1 50 31 37 1 51 33 52 1 52 33 53 1 53 33 54 1 54 34 38 2 55 34 55 1 56 35 56 1 57 35 57 1 58 35 58 1 59 36 59 1 60 36 60 1 61 36 61 1 62 38 39 1 63 39 40 1 64 39 41 2 65 40 42 2 66 41 43 1 67 41 63 1 68 42 45 1 69 42 65 1 70 43 45 2 71 43 66 1 72 44 67 1 73 44 68 1 74 44 69 1 75 45 70 1 @SUBSTRUCTURE 1 noname 1