@MOLECULE DB04664 76 78 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8810 -0.8616 0.3275 O.3 1 noname -0.3413 2 C1 -3.1741 -1.1151 -1.0857 C.3 1 noname 0.1863 3 C2 -3.7681 -0.0959 1.2071 C.3 1 noname 0.1128 4 O2 -3.7299 -2.4185 -1.3118 O.3 1 noname -0.3497 5 C3 -4.2031 -0.1396 -1.7066 C.3 1 noname 0.1334 6 C4 -5.2781 0.0349 0.7746 C.3 1 noname 0.1179 7 C5 -3.6095 -0.7167 2.5974 C.3 1 noname 0.0722 8 C6 -2.7602 -3.3906 -0.9729 C.3 1 noname 0.0500 9 O3 -3.6199 1.1384 -1.8234 O.3 1 noname -0.3849 10 C7 -5.4258 -0.0081 -0.7826 C.3 1 noname 0.1138 11 O4 -5.8513 1.2724 1.3112 O.3 1 noname -0.3409 12 O5 -2.2553 -0.6112 3.0112 O.3 1 noname -0.3934 13 C8 -3.3784 -4.7669 -1.0680 C.3 1 noname -0.0295 14 O6 -6.4467 -0.9523 -1.1306 O.3 1 noname -0.3873 15 C9 -7.3217 1.3723 1.2099 C.3 1 noname 0.1869 16 C10 -2.2744 -5.6847 -0.5693 C.3 1 noname -0.0511 17 O7 -7.9537 1.9291 2.4228 O.3 1 noname -0.3413 18 C11 -7.9101 2.0882 -0.0593 C.3 1 noname 0.1334 19 C12 -2.7517 -7.0646 -0.9516 C.3 1 noname -0.0529 20 C13 -8.0961 3.3817 2.5817 C.3 1 noname 0.1124 21 O8 -7.3175 1.7764 -1.3083 O.3 1 noname -0.3849 22 C14 -7.8498 3.6242 0.0808 C.3 1 noname 0.1134 23 C15 -1.8087 -8.1554 -0.4085 C.3 1 noname -0.0504 24 C16 -8.6496 4.0896 1.3152 C.3 1 noname 0.1112 25 C17 -9.0738 3.6540 3.7355 C.3 1 noname 0.0722 26 O9 -8.3959 4.2258 -1.0915 O.3 1 noname -0.3873 27 C18 -2.4783 -9.5487 -0.5174 C.3 1 noname -0.0414 28 O10 -8.5294 5.5093 1.3766 O.3 1 noname -0.3874 29 O11 -8.5644 3.0840 4.9321 O.3 1 noname -0.3934 30 C19 -1.3874 -10.6621 -0.3159 C.3 1 noname -0.0504 31 C20 -3.7660 -9.6441 0.4023 C.3 1 noname -0.0504 32 C21 -1.8739 -11.9554 0.4299 C.3 1 noname -0.0530 33 C22 -3.4862 -10.2531 1.8032 C.3 1 noname -0.0530 34 C23 -2.7759 -11.6416 1.6734 C.3 1 noname -0.0533 35 H1 -2.1771 -1.0578 -1.5226 H 1 noname 0.0951 36 H2 -3.3907 0.9247 1.1435 H 1 noname 0.0657 37 H3 -4.4783 -0.4461 -2.7157 H 1 noname 0.0682 38 H4 -5.8717 -0.7651 1.2169 H 1 noname 0.0661 39 H5 -4.1773 -0.1117 3.3043 H 1 noname 0.0591 40 H6 -3.8056 -1.7857 2.5145 H 1 noname 0.0591 41 H7 -1.9882 -3.3156 -1.7387 H 1 noname 0.0567 42 H8 -2.5111 -3.2059 0.0720 H 1 noname 0.0567 43 H9 -3.4564 1.4967 -0.9480 H 1 noname 0.2108 44 H10 -5.7639 0.9907 -1.0587 H 1 noname 0.0658 45 H11 -2.2130 -0.6079 3.9703 H 1 noname 0.2101 46 H12 -4.2048 -4.8140 -0.3589 H 1 noname 0.0290 47 H13 -3.5512 -4.9857 -2.1218 H 1 noname 0.0290 48 H14 -6.8359 -1.3122 -0.3302 H 1 noname 0.2106 49 H15 -7.5489 0.3070 1.1691 H 1 noname 0.0951 50 H16 -1.3727 -5.4720 -1.1436 H 1 noname 0.0267 51 H17 -2.2535 -5.6279 0.5190 H 1 noname 0.0267 52 H18 -8.9117 1.6781 -0.1886 H 1 noname 0.0682 53 H19 -3.7103 -7.2003 -0.4507 H 1 noname 0.0267 54 H20 -2.6935 -7.1120 -2.0390 H 1 noname 0.0267 55 H21 -7.0814 3.7267 2.7803 H 1 noname 0.0657 56 H22 -7.2691 0.8230 -1.4104 H 1 noname 0.2108 57 H23 -6.8172 3.9684 0.1380 H 1 noname 0.0658 58 H24 -0.9418 -8.1720 -1.0691 H 1 noname 0.0269 59 H25 -1.6800 -7.9520 0.6546 H 1 noname 0.0269 60 H26 -9.7226 3.9103 1.2470 H 1 noname 0.0657 61 H27 -9.0965 4.7291 3.9139 H 1 noname 0.0591 62 H28 -9.9992 3.1161 3.5297 H 1 noname 0.0591 63 H29 -8.6796 3.5402 -1.7006 H 1 noname 0.2106 64 H30 -2.8655 -9.7000 -1.5251 H 1 noname 0.0302 65 H31 -8.5057 5.7890 2.2947 H 1 noname 0.2106 66 H32 -8.5919 2.1265 4.8675 H 1 noname 0.2101 67 H33 -1.1165 -10.9898 -1.3195 H 1 noname 0.0269 68 H34 -0.6339 -10.2176 0.3343 H 1 noname 0.0269 69 H35 -4.0847 -8.6185 0.5891 H 1 noname 0.0269 70 H36 -4.4418 -10.3437 -0.0896 H 1 noname 0.0269 71 H37 -2.5103 -12.4890 -0.2760 H 1 noname 0.0266 72 H38 -0.9760 -12.4326 0.8227 H 1 noname 0.0266 73 H39 -2.7778 -9.5848 2.2926 H 1 noname 0.0266 74 H40 -4.4596 -10.4418 2.2560 H 1 noname 0.0266 75 H41 -3.5939 -12.3586 1.6039 H 1 noname 0.0266 76 H42 -2.0918 -11.6758 2.5213 H 1 noname 0.0266 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 10 14 1 15 15 11 1 16 13 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 22 26 1 27 22 24 1 28 23 27 1 29 24 28 1 30 25 29 1 31 27 30 1 32 27 31 1 33 30 32 1 34 31 33 1 35 32 34 1 36 33 34 1 37 2 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 7 40 1 43 8 41 1 44 8 42 1 45 9 43 1 46 10 44 1 47 12 45 1 48 13 46 1 49 13 47 1 50 14 48 1 51 15 49 1 52 16 50 1 53 16 51 1 54 18 52 1 55 19 53 1 56 19 54 1 57 20 55 1 58 21 56 1 59 22 57 1 60 23 58 1 61 23 59 1 62 24 60 1 63 25 61 1 64 25 62 1 65 26 63 1 66 27 64 1 67 28 65 1 68 29 66 1 69 30 67 1 70 30 68 1 71 31 69 1 72 31 70 1 73 32 71 1 74 32 72 1 75 33 73 1 76 33 74 1 77 34 75 1 78 34 76 1 @SUBSTRUCTURE 1 noname 1