@MOLECULE 71586942 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4148 -6.4459 5.0036 O.3 1 noname -0.3619 2 O2 -7.9673 -1.8680 4.9080 O.3 1 noname -0.3409 3 O3 -7.4555 -3.8560 3.9609 O.3 1 noname -0.2439 4 O4 -4.4240 -2.8897 5.6823 O.3 1 noname -0.3871 5 O5 -5.4569 -3.9099 8.1146 O.3 1 noname -0.3874 6 O6 -4.8229 -6.8792 8.3046 O.3 1 noname -0.3874 7 O7 -8.2101 0.1920 1.3093 O.3 1 noname -0.3873 8 O8 -6.1465 -1.7310 1.6955 O.3 1 noname -0.3849 9 O9 -9.4811 0.9016 3.9571 O.3 1 noname -0.3874 10 O10 -6.5480 -8.2679 4.1828 O.3 1 noname -0.3934 11 O11 -3.6292 -6.3624 2.2742 O.3 1 noname -0.2720 12 O12 -7.6505 -5.7102 -0.2966 O.3 1 noname -0.1947 13 O13 -10.1840 -3.6135 5.1671 O.3 1 noname -0.3934 14 O14 -3.9222 -7.2027 -0.0047 O.2 1 noname -0.2918 15 O15 -10.2656 -6.6577 -6.0549 O.3 1 noname -0.2850 16 C1 -4.6303 -5.0850 4.5377 C.3 1 noname 0.1168 17 C2 -5.0543 -4.1675 5.7437 C.3 1 noname 0.1131 18 C3 -4.8439 -4.7724 7.1498 C.3 1 noname 0.1113 19 C4 -5.4824 -6.1893 7.2451 C.3 1 noname 0.1110 20 C5 -5.3907 -7.0198 5.9120 C.3 1 noname 0.1101 21 C6 -5.4598 -5.1565 3.2601 C.2 1 noname 0.0210 22 C7 -7.9881 -0.4271 2.5678 C.3 1 noname 0.1134 23 C8 -7.4017 -1.8363 2.3511 C.3 1 noname 0.1338 24 C9 -9.3047 -0.3938 3.4029 C.3 1 noname 0.1112 25 C10 -7.1912 -2.4359 3.8002 C.3 1 noname 0.1922 26 C11 -9.3139 -1.4540 4.5464 C.3 1 noname 0.1124 27 C12 -6.8024 -4.6557 3.0840 C.2 1 noname 0.0481 28 C13 -6.7493 -7.3369 5.2359 C.3 1 noname 0.0721 29 C14 -4.8810 -5.8664 2.1776 C.2 1 noname 0.0675 30 C15 -10.1212 -2.6756 4.1027 C.3 1 noname 0.0722 31 C16 -7.6014 -4.8930 1.9382 C.2 1 noname 0.0099 32 C17 -5.6385 -6.0475 0.9908 C.2 1 noname 0.0333 33 C18 -6.9751 -5.5461 0.8789 C.2 1 noname 0.0592 34 C19 -5.0769 -6.7328 -0.0962 C.2 1 noname 0.0954 35 C20 -5.8067 -6.8951 -1.2921 C.2 1 noname 0.0721 36 C21 -7.1280 -6.3622 -1.3941 C.2 1 noname 0.0060 37 C22 -7.9290 -6.4701 -2.5874 C.2 1 noname -0.0400 38 C23 -8.8612 -5.4111 -2.8899 C.2 1 noname -0.0233 39 C24 -7.8197 -7.5979 -3.4772 C.2 1 noname -0.0233 40 C25 -9.6651 -5.4664 -4.0743 C.2 1 noname -0.0233 41 C26 -8.6142 -7.6736 -4.6688 C.2 1 noname -0.0233 42 C27 -9.5151 -6.6007 -4.9342 C.2 1 noname 0.0071 43 H1 -3.6356 -4.7266 4.2405 H 1 noname 0.0685 44 H2 -6.1166 -4.0228 5.7495 H 1 noname 0.0660 45 H3 -3.7755 -4.7993 7.3783 H 1 noname 0.0657 46 H4 -6.5251 -6.0762 7.5666 H 1 noname 0.0657 47 H5 -5.0082 -8.0108 6.1544 H 1 noname 0.0656 48 H6 -7.2429 0.1626 3.1018 H 1 noname 0.0658 49 H7 -8.1237 -2.4379 1.7989 H 1 noname 0.0682 50 H8 -10.1371 -0.6378 2.7428 H 1 noname 0.0657 51 H9 -6.1427 -2.1753 4.0030 H 1 noname 0.0956 52 H10 -9.8284 -1.0372 5.4122 H 1 noname 0.0657 53 H11 -7.4308 -7.7630 5.9722 H 1 noname 0.0591 54 H12 -7.1775 -6.4192 4.8327 H 1 noname 0.0591 55 H13 -11.1303 -2.3654 3.8317 H 1 noname 0.0591 56 H14 -9.6389 -3.1363 3.2406 H 1 noname 0.0591 57 H15 -3.4510 -3.0038 5.7091 H 1 noname 0.2107 58 H16 -5.3308 -4.2821 9.0123 H 1 noname 0.2106 59 H17 -5.2009 -7.7790 8.3937 H 1 noname 0.2106 60 H18 -8.5781 -4.6027 1.8917 H 1 noname 0.0678 61 H19 -8.5829 1.0878 1.4471 H 1 noname 0.2106 62 H20 -5.7737 -2.6268 1.5577 H 1 noname 0.2108 63 H21 -9.5358 1.5614 3.2345 H 1 noname 0.2106 64 H22 -7.4068 -8.4684 3.7554 H 1 noname 0.2101 65 H23 -2.9988 -5.6293 2.4345 H 1 noname 0.2182 66 H24 -10.7011 -4.3960 4.8829 H 1 noname 0.2101 67 H25 -5.3926 -7.3913 -2.0812 H 1 noname 0.0691 68 H26 -8.9483 -4.6170 -2.2556 H 1 noname 0.0630 69 H27 -7.1690 -8.3519 -3.2569 H 1 noname 0.0630 70 H28 -10.3240 -4.7205 -4.2979 H 1 noname 0.0650 71 H29 -8.5375 -8.4677 -5.3045 H 1 noname 0.0650 72 H30 -10.8337 -5.8609 -6.1085 H 1 noname 0.2181 @BOND 1 1 16 1 2 1 20 1 3 2 25 1 4 2 26 1 5 25 3 1 6 3 27 1 7 17 4 1 8 4 57 1 9 18 5 1 10 5 58 1 11 19 6 1 12 6 59 1 13 22 7 1 14 7 61 1 15 23 8 1 16 8 62 1 17 24 9 1 18 9 63 1 19 10 28 1 20 10 64 1 21 11 29 1 22 11 65 1 23 12 33 1 24 12 36 1 25 13 30 1 26 13 66 1 27 14 34 2 28 15 42 1 29 15 72 1 30 16 17 1 31 16 21 1 32 16 43 1 33 17 18 1 34 17 44 1 35 18 19 1 36 18 45 1 37 19 20 1 38 19 46 1 39 20 28 1 40 20 47 1 41 21 27 2 42 21 29 1 43 22 23 1 44 22 24 1 45 22 48 1 46 23 25 1 47 23 49 1 48 24 26 1 49 24 50 1 50 25 51 1 51 26 30 1 52 26 52 1 53 27 31 1 54 28 53 1 55 28 54 1 56 29 32 2 57 30 55 1 58 30 56 1 59 31 33 2 60 31 60 1 61 32 33 1 62 32 34 1 63 34 35 1 64 35 36 2 65 35 67 1 66 36 37 1 67 37 38 2 68 37 39 1 69 38 40 1 70 38 68 1 71 39 41 2 72 39 69 1 73 40 42 2 74 40 70 1 75 41 42 1 76 41 71 1 @SUBSTRUCTURE 1 noname 1