@MOLECULE 119026193 86 91 1 SMALL USER_CHARGES @ATOM 1 O1 4.4720 3.2139 -2.3866 O.3 1 noname -0.3443 2 O2 6.7526 3.6856 -2.7530 O.3 1 noname -0.3467 3 O3 9.5089 2.0801 -1.5105 O.3 1 noname -0.3449 4 O4 11.5487 1.8203 -0.5561 O.3 1 noname -0.3467 5 O5 1.9663 6.7312 -1.0770 O.3 1 noname -0.3815 6 O6 11.3985 -0.4277 1.6679 O.3 1 noname -0.3900 7 O7 3.0338 0.4893 -2.2951 O.3 1 noname -0.2766 8 O8 13.5130 -0.8345 0.1577 O.3 1 noname -0.3876 9 O9 -1.0927 3.9535 -3.8755 O.3 1 noname -0.2779 10 O10 -0.4346 5.5580 -0.0422 O.2 1 noname -0.2887 11 O11 1.5676 -1.4714 -3.2165 O.2 1 noname -0.2889 12 O12 -2.4138 1.8434 -4.6140 O.2 1 noname -0.2913 13 O13 -0.0932 -3.1502 -2.0175 O.3 1 noname -0.2689 14 N1 8.0789 3.8253 0.1149 N.3 1 noname -0.3252 15 C1 8.0988 1.9587 -1.6167 C.3 1 noname 0.1019 16 C2 3.2582 3.2282 -1.5867 C.3 1 noname 0.0918 17 C3 7.4694 2.5559 -0.3094 C.3 1 noname 0.0381 18 C4 1.6878 5.3449 -1.1850 C.3 1 noname 0.1293 19 C5 3.0163 4.6212 -0.9150 C.3 1 noname 0.0143 20 C6 5.7106 3.6144 -1.7536 C.3 1 noname 0.1602 21 C7 5.9870 2.7801 -0.4835 C.3 1 noname 0.0163 22 C8 7.5252 2.4820 -2.9716 C.3 1 noname 0.0857 23 C9 1.1641 5.0488 -2.6157 C.3 1 noname 0.0115 24 C10 2.1169 2.7197 -2.4180 C.2 1 noname 0.0266 25 C11 1.0763 3.5953 -2.8709 C.2 1 noname 0.0242 26 C12 10.1647 1.4693 -0.3715 C.3 1 noname 0.1609 27 C13 9.8380 -0.0312 -0.1385 C.3 1 noname 0.0272 28 C14 11.0884 -0.8010 0.3334 C.3 1 noname 0.0873 29 C15 2.0145 1.3185 -2.6050 C.2 1 noname 0.0471 30 C16 12.3284 -0.5577 -0.5746 C.3 1 noname 0.1061 31 C17 8.5208 2.8005 -4.1041 C.3 1 noname -0.0359 32 C18 0.6814 4.9959 -0.0738 C.2 1 noname 0.1535 33 C19 12.4279 0.8625 -1.2051 C.3 1 noname 0.0864 34 C20 -0.1273 3.1180 -3.4369 C.2 1 noname 0.0415 35 C21 0.7946 0.8272 -3.1317 C.2 1 noname 0.0569 36 C22 -0.2595 1.7110 -3.5161 C.2 1 noname 0.0561 37 C23 1.0304 4.0082 0.9433 C.3 1 noname -0.0026 38 C24 13.8730 1.3579 -1.1205 C.3 1 noname -0.0359 39 C25 0.6314 -0.6504 -3.1070 C.2 1 noname 0.0991 40 C26 -1.6063 1.2170 -3.8942 C.2 1 noname 0.0913 41 C27 -0.7966 -1.0159 -2.9345 C.2 1 noname 0.0473 42 C28 -1.8691 -0.1274 -3.3010 C.2 1 noname 0.0295 43 C29 -1.0851 -2.3009 -2.3600 C.2 1 noname 0.0490 44 C30 -3.2283 -0.4830 -3.0989 C.2 1 noname -0.0194 45 C31 -2.4492 -2.6482 -2.1643 C.2 1 noname -0.0019 46 C32 -3.5032 -1.7634 -2.5212 C.2 1 noname -0.0226 47 C33 0.2931 -2.9090 -0.6725 C.3 1 noname 0.0423 48 H1 7.8407 0.9033 -1.6386 H 1 noname 0.0648 49 H2 3.3651 2.5477 -0.7343 H 1 noname 0.0658 50 H3 7.5525 1.8443 0.5090 H 1 noname 0.0492 51 H4 3.1727 4.5380 0.1605 H 1 noname 0.0331 52 H5 3.7746 5.2705 -1.3524 H 1 noname 0.0331 53 H6 5.6587 4.6492 -1.4161 H 1 noname 0.0922 54 H7 5.4809 1.8180 -0.5635 H 1 noname 0.0335 55 H8 5.5605 3.2602 0.3973 H 1 noname 0.0335 56 H9 6.8664 1.7119 -3.4211 H 1 noname 0.0629 57 H10 0.1801 5.5001 -2.7430 H 1 noname 0.0351 58 H11 1.9232 5.4481 -3.2884 H 1 noname 0.0351 59 H12 9.8990 1.9598 0.5611 H 1 noname 0.0923 60 H13 9.0522 -0.1198 0.6116 H 1 noname 0.0346 61 H14 9.5433 -0.4513 -1.1002 H 1 noname 0.0346 62 H15 10.8929 -1.8695 0.4248 H 1 noname 0.0630 63 H16 12.3294 -1.2559 -1.4117 H 1 noname 0.0655 64 H17 9.1312 1.9210 -4.3093 H 1 noname 0.0258 65 H18 7.9713 3.0793 -5.0032 H 1 noname 0.0258 66 H19 9.1641 3.6265 -3.8007 H 1 noname 0.0258 67 H20 12.0876 0.7726 -2.2367 H 1 noname 0.0629 68 H21 7.6222 4.1542 0.9680 H 1 noname 0.1187 69 H22 7.9637 4.5222 -0.6237 H 1 noname 0.1187 70 H23 1.1468 7.2428 -1.2414 H 1 noname 0.2114 71 H24 0.3189 3.1832 0.9078 H 1 noname 0.0311 72 H25 0.9980 4.4740 1.9282 H 1 noname 0.0311 73 H26 2.0349 3.6302 0.7530 H 1 noname 0.0311 74 H27 14.5325 0.6394 -1.6073 H 1 noname 0.0258 75 H28 13.9559 2.3234 -1.6196 H 1 noname 0.0258 76 H29 14.1601 1.4639 -0.0744 H 1 noname 0.0258 77 H30 10.6418 -0.6442 2.2519 H 1 noname 0.2105 78 H31 3.8852 0.9602 -2.4122 H 1 noname 0.2182 79 H32 13.5033 -1.7687 0.4538 H 1 noname 0.2106 80 H33 -0.7313 4.5277 -4.5827 H 1 noname 0.2182 81 H34 -3.9835 0.1523 -3.3565 H 1 noname 0.0630 82 H35 -2.6778 -3.5552 -1.7574 H 1 noname 0.0650 83 H36 -4.4706 -2.0455 -2.3632 H 1 noname 0.0623 84 H37 1.0940 -3.5947 -0.3959 H 1 noname 0.0535 85 H38 -0.5623 -3.0654 -0.0152 H 1 noname 0.0535 86 H39 0.6441 -1.8818 -0.5739 H 1 noname 0.0535 @BOND 1 16 1 1 2 20 1 1 3 2 20 1 4 2 22 1 5 15 3 1 6 26 3 1 7 4 26 1 8 4 33 1 9 18 5 1 10 5 70 1 11 28 6 1 12 6 77 1 13 7 29 1 14 7 78 1 15 30 8 1 16 8 79 1 17 9 34 1 18 9 80 1 19 10 32 2 20 11 39 2 21 12 40 2 22 13 43 1 23 13 47 1 24 17 14 1 25 14 68 1 26 14 69 1 27 15 17 1 28 15 22 1 29 15 48 1 30 16 19 1 31 16 24 1 32 16 49 1 33 17 21 1 34 17 50 1 35 18 19 1 36 18 23 1 37 18 32 1 38 19 51 1 39 19 52 1 40 20 21 1 41 20 53 1 42 21 54 1 43 21 55 1 44 22 31 1 45 22 56 1 46 23 25 1 47 23 57 1 48 23 58 1 49 24 25 2 50 24 29 1 51 25 34 1 52 26 27 1 53 26 59 1 54 27 28 1 55 27 60 1 56 27 61 1 57 28 30 1 58 28 62 1 59 29 35 2 60 30 33 1 61 30 63 1 62 31 64 1 63 31 65 1 64 31 66 1 65 32 37 1 66 33 38 1 67 33 67 1 68 34 36 2 69 35 36 1 70 35 39 1 71 36 40 1 72 37 71 1 73 37 72 1 74 37 73 1 75 38 74 1 76 38 75 1 77 38 76 1 78 39 41 1 79 40 42 1 80 41 42 2 81 41 43 1 82 42 44 1 83 43 45 2 84 44 46 2 85 44 81 1 86 45 46 1 87 45 82 1 88 46 83 1 89 47 84 1 90 47 85 1 91 47 86 1 @SUBSTRUCTURE 1 noname 1