@MOLECULE 91617941 137 141 1 SMALL USER_CHARGES @ATOM 1 S1 7.9480 11.1584 -0.3837 S.3 1 noname -0.0918 2 S2 8.8301 9.2274 -0.3069 S.3 1 noname -0.0918 3 O1 1.3153 7.5155 -2.9938 O.2 1 noname -0.2899 4 O2 0.6947 12.1565 -0.9917 O.2 1 noname -0.2899 5 O3 3.4866 14.1090 1.3025 O.3 1 noname -0.3911 6 O4 4.5415 4.9882 -0.0916 O.2 1 noname -0.2899 7 O5 5.5862 13.5181 -0.2896 O.2 1 noname -0.2891 8 O6 6.2239 6.1041 1.8877 O.2 1 noname -0.2897 9 O7 7.5282 13.8002 -4.5218 O.2 1 noname -0.2900 10 O8 8.3006 9.9155 -5.1997 O.3 1 noname -0.3915 11 O9 5.6532 13.4093 -7.1977 O.3 1 noname -0.3945 12 O10 10.7616 7.1468 2.9018 O.2 1 noname -0.2900 13 N1 1.7099 8.8337 -1.2552 N.3 1 noname -0.0663 14 N2 3.7980 6.6007 -1.4885 N.3 1 noname -0.0660 15 N3 2.8428 11.6124 -1.3364 N.3 1 noname -0.0647 16 N4 7.0808 5.7898 -0.1507 N.3 1 noname -0.0659 17 N5 -1.3388 4.1551 -0.3136 N.3 1 noname -0.0759 18 N6 5.3065 12.7485 -2.3389 N.3 1 noname -0.0650 19 N7 6.3702 11.9376 -4.9135 N.3 1 noname -0.0688 20 N8 9.5622 6.3749 1.1321 N.3 1 noname -0.0658 21 N9 -4.2869 9.2484 1.7959 N.3 1 noname -0.3304 22 N10 11.5287 4.3442 1.2513 N.3 1 noname -0.3200 23 C1 0.9264 9.9175 -1.7897 C.3 1 noname 0.0878 24 C2 2.4083 6.4288 -1.2113 C.3 1 noname 0.0919 25 C3 -0.5832 9.6668 -1.4676 C.3 1 noname -0.0288 26 C4 1.9143 5.0403 -1.7228 C.3 1 noname -0.0016 27 C5 -0.9702 9.7149 0.0275 C.3 1 noname -0.0501 28 C6 1.7707 7.6040 -1.8375 C.2 1 noname 0.0495 29 C7 0.4966 4.7695 -1.4246 C.2 1 noname -0.0315 30 C8 3.3572 12.8280 -0.7690 C.3 1 noname 0.1135 31 C9 1.4981 11.2551 -1.3611 C.2 1 noname 0.0499 32 C10 6.2123 6.2682 -1.1745 C.3 1 noname 0.0918 33 C11 -2.4702 9.4520 0.1748 C.3 1 noname -0.0408 34 C12 -0.6206 5.1200 -2.1907 C.2 1 noname -0.0322 35 C13 3.1511 12.8245 0.7901 C.3 1 noname 0.0755 36 C14 4.8129 5.9225 -0.8895 C.2 1 noname 0.0496 37 C15 6.6356 5.6629 -2.5413 C.3 1 noname -0.0035 38 C16 0.0029 4.1381 -0.2832 C.2 1 noname -0.1057 39 C17 -1.7490 4.7622 -1.4331 C.2 1 noname -0.0886 40 C18 4.7811 13.0520 -1.1404 C.2 1 noname 0.0508 41 C19 6.7240 12.6912 -2.5939 C.3 1 noname 0.0976 42 C20 -2.8535 9.4997 1.6552 C.3 1 noname -0.0076 43 C21 8.3540 7.0024 1.5646 C.3 1 noname 0.0976 44 C22 -0.7882 5.7067 -3.4501 C.2 1 noname -0.0400 45 C23 3.9162 11.7305 1.5760 C.3 1 noname -0.0369 46 C24 7.1486 6.3257 1.0774 C.2 1 noname 0.0498 47 C25 7.9590 6.0416 -3.0390 C.2 1 noname -0.0541 48 C26 6.9973 11.7031 -6.1544 C.3 1 noname 0.0629 49 C27 7.3888 11.3583 -2.1195 C.3 1 noname 0.0280 50 C28 6.8957 12.8290 -4.0511 C.2 1 noname 0.0487 51 C29 -3.0386 5.0509 -1.8966 C.2 1 noname -0.0441 52 C30 8.3147 8.5463 1.3145 C.3 1 noname 0.0280 53 C31 7.4005 10.2305 -6.2519 C.3 1 noname 0.0693 54 C32 -2.0687 6.0626 -3.9003 C.2 1 noname -0.0540 55 C33 -3.2012 5.7177 -3.1247 C.2 1 noname -0.0512 56 C34 6.0274 12.0425 -7.2881 C.3 1 noname 0.0615 57 C35 8.0700 6.8375 -4.2319 C.2 1 noname -0.0567 58 C36 9.1302 5.6478 -2.3305 C.2 1 noname -0.0567 59 C37 11.8883 5.7691 1.3245 C.3 1 noname 0.0830 60 C38 10.7244 6.4726 1.8375 C.2 1 noname 0.0494 61 C39 8.0809 9.9760 -7.5984 C.3 1 noname -0.0373 62 C40 13.1710 5.9520 2.1794 C.3 1 noname -0.0041 63 C41 9.3500 7.2848 -4.6721 C.2 1 noname -0.0604 64 C42 10.3922 6.1404 -2.7833 C.2 1 noname -0.0604 65 C43 10.5026 6.9603 -3.9356 C.2 1 noname -0.0616 66 C44 14.4063 5.3149 1.6905 C.2 1 noname -0.0541 67 C45 15.5811 5.4610 2.5005 C.2 1 noname -0.0567 68 C46 14.4287 4.5572 0.4647 C.2 1 noname -0.0567 69 C47 16.7911 4.8256 2.0872 C.2 1 noname -0.0604 70 C48 15.6234 3.9155 0.0466 C.2 1 noname -0.0604 71 C49 16.7853 4.0624 0.8715 C.2 1 noname -0.0616 72 H1 1.0383 9.9279 -2.8743 H 1 noname 0.0566 73 H2 2.2708 6.4736 -0.1329 H 1 noname 0.0569 74 H3 -1.1961 10.3754 -2.0246 H 1 noname 0.0287 75 H4 -0.8608 8.6793 -1.8363 H 1 noname 0.0287 76 H5 2.0795 4.9694 -2.7979 H 1 noname 0.0338 77 H6 2.5078 4.3158 -1.1652 H 1 noname 0.0338 78 H7 -0.7322 10.6983 0.4330 H 1 noname 0.0268 79 H8 -0.4126 8.9528 0.5719 H 1 noname 0.0268 80 H9 2.1865 8.9651 -0.4352 H 1 noname 0.1318 81 H10 2.7729 13.6373 -1.2145 H 1 noname 0.0593 82 H11 4.0496 7.2640 -2.1384 H 1 noname 0.1319 83 H12 6.2901 7.3539 -1.2620 H 1 noname 0.0569 84 H13 -3.0278 10.2141 -0.3696 H 1 noname 0.0279 85 H14 -2.7083 8.4686 -0.2307 H 1 noname 0.0279 86 H15 3.4531 10.9569 -1.6747 H 1 noname 0.1319 87 H16 2.1023 12.6850 1.0508 H 1 noname 0.0619 88 H17 5.8829 5.9010 -3.2928 H 1 noname 0.0337 89 H18 6.6297 4.5880 -2.3607 H 1 noname 0.0337 90 H19 0.5614 3.7296 0.4718 H 1 noname 0.0792 91 H20 7.2119 13.5452 -2.1098 H 1 noname 0.0575 92 H21 -2.6155 10.4831 2.0607 H 1 noname 0.0425 93 H22 -2.2959 8.7376 2.1996 H 1 noname 0.0425 94 H23 7.7369 5.1238 -0.3790 H 1 noname 0.1319 95 H24 -1.9231 3.7879 0.3699 H 1 noname 0.1522 96 H25 4.6882 12.5268 -3.0454 H 1 noname 0.1319 97 H26 8.3302 6.8863 2.6642 H 1 noname 0.0575 98 H27 0.0009 5.8859 -4.0680 H 1 noname 0.0629 99 H28 3.6557 10.7491 1.1797 H 1 noname 0.0257 100 H29 3.6421 11.7813 2.6298 H 1 noname 0.0257 101 H30 4.9892 11.8914 1.4716 H 1 noname 0.0257 102 H31 7.8857 12.3293 -6.2367 H 1 noname 0.0520 103 H32 6.7534 10.5169 -2.3957 H 1 noname 0.0410 104 H33 8.3031 11.2421 -2.7015 H 1 noname 0.0410 105 H34 -3.8562 4.7786 -1.3461 H 1 noname 0.0642 106 H35 7.3284 8.9314 1.5733 H 1 noname 0.0410 107 H36 9.0083 8.9990 2.0231 H 1 noname 0.0410 108 H37 5.5604 11.4571 -4.6808 H 1 noname 0.1315 109 H38 6.5121 9.6043 -6.1696 H 1 noname 0.0614 110 H39 -2.1812 6.5607 -4.7826 H 1 noname 0.0622 111 H40 -4.1315 5.9475 -3.4735 H 1 noname 0.0623 112 H41 9.5634 5.8425 0.3117 H 1 noname 0.1319 113 H42 2.9073 14.7854 0.8933 H 1 noname 0.2105 114 H43 5.1390 11.4163 -7.2059 H 1 noname 0.0581 115 H44 6.5122 11.8612 -8.2474 H 1 noname 0.0581 116 H45 -4.5429 9.2803 2.7848 H 1 noname 0.1184 117 H46 -4.8097 9.9630 1.2855 H 1 noname 0.1184 118 H47 7.2487 7.1201 -4.8034 H 1 noname 0.0625 119 H48 9.0514 5.0263 -1.5268 H 1 noname 0.0625 120 H49 12.1008 6.1555 0.3228 H 1 noname 0.0563 121 H50 7.3900 10.2177 -8.4061 H 1 noname 0.0257 122 H51 8.3682 8.9268 -7.6678 H 1 noname 0.0257 123 H52 8.9693 10.6022 -7.6807 H 1 noname 0.0257 124 H53 12.9754 5.6285 3.2018 H 1 noname 0.0337 125 H54 13.4055 7.0130 2.2644 H 1 noname 0.0337 126 H55 9.4297 7.8414 -5.5231 H 1 noname 0.0622 127 H56 11.2359 5.8962 -2.2647 H 1 noname 0.0622 128 H57 11.4139 7.3127 -4.2284 H 1 noname 0.0622 129 H58 9.0994 10.4785 -5.2737 H 1 noname 0.2104 130 H59 10.7295 4.2263 0.6253 H 1 noname 0.1191 131 H60 11.2835 4.0064 2.1842 H 1 noname 0.1191 132 H61 5.0320 13.6266 -7.9238 H 1 noname 0.2100 133 H62 15.5525 6.0108 3.3591 H 1 noname 0.0625 134 H63 13.5847 4.4820 -0.1031 H 1 noname 0.0625 135 H64 17.6414 4.9121 2.6439 H 1 noname 0.0622 136 H65 15.6537 3.3676 -0.8132 H 1 noname 0.0622 137 H66 17.6488 3.6033 0.5814 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 49 1 3 2 52 1 4 3 28 2 5 4 31 2 6 35 5 1 7 5 113 1 8 6 36 2 9 7 40 2 10 8 46 2 11 9 50 2 12 53 10 1 13 10 129 1 14 11 56 1 15 11 132 1 16 12 60 2 17 13 23 1 18 13 28 1 19 13 80 1 20 14 24 1 21 14 36 1 22 14 82 1 23 15 30 1 24 15 31 1 25 15 86 1 26 16 32 1 27 16 46 1 28 16 94 1 29 17 38 1 30 17 39 1 31 17 95 1 32 18 40 1 33 18 41 1 34 18 96 1 35 48 19 1 36 19 50 1 37 19 108 1 38 43 20 1 39 20 60 1 40 20 112 1 41 21 42 1 42 21 116 1 43 21 117 1 44 59 22 1 45 22 130 1 46 22 131 1 47 23 25 1 48 23 31 1 49 23 72 1 50 24 26 1 51 24 28 1 52 24 73 1 53 25 27 1 54 25 74 1 55 25 75 1 56 26 29 1 57 26 76 1 58 26 77 1 59 27 33 1 60 27 78 1 61 27 79 1 62 29 34 1 63 29 38 2 64 30 35 1 65 30 40 1 66 30 81 1 67 32 36 1 68 32 37 1 69 32 83 1 70 33 42 1 71 33 84 1 72 33 85 1 73 34 39 1 74 34 44 2 75 35 45 1 76 35 87 1 77 37 47 1 78 37 88 1 79 37 89 1 80 38 90 1 81 39 51 2 82 41 49 1 83 41 50 1 84 41 91 1 85 42 92 1 86 42 93 1 87 43 46 1 88 43 52 1 89 43 97 1 90 44 54 1 91 44 98 1 92 45 99 1 93 45 100 1 94 45 101 1 95 47 57 2 96 47 58 1 97 48 53 1 98 48 56 1 99 48 102 1 100 49 103 1 101 49 104 1 102 51 55 1 103 51 105 1 104 52 106 1 105 52 107 1 106 53 61 1 107 53 109 1 108 54 55 2 109 54 110 1 110 55 111 1 111 56 114 1 112 56 115 1 113 57 63 1 114 57 118 1 115 58 64 2 116 58 119 1 117 59 60 1 118 59 62 1 119 59 120 1 120 61 121 1 121 61 122 1 122 61 123 1 123 62 66 1 124 62 124 1 125 62 125 1 126 63 65 2 127 63 126 1 128 64 65 1 129 64 127 1 130 65 128 1 131 66 67 2 132 66 68 1 133 67 69 1 134 67 133 1 135 68 70 2 136 68 134 1 137 69 71 2 138 69 135 1 139 70 71 1 140 70 136 1 141 71 137 1 @SUBSTRUCTURE 1 noname 1