@MOLECULE 50314327 70 75 1 SMALL USER_CHARGES @ATOM 1 O1 4.3633 -6.1110 2.7136 O.2 1 noname -0.2814 2 C1 5.3405 -5.7399 2.0281 C.2 1 noname 0.1034 3 C2 5.8189 -6.0960 0.7148 C.2 1 noname 0.0281 4 C3 6.3893 -4.8129 2.2534 C.2 1 noname 0.0581 5 C4 7.2100 -5.8645 0.6760 C.2 1 noname 0.0454 6 C5 5.0880 -6.4275 -0.4567 C.2 1 noname 0.0202 7 O2 7.6039 -5.2125 1.8028 O.3 1 noname -0.1846 8 C6 6.0304 -3.6379 2.7882 C.2 1 noname 0.0299 9 C7 7.9999 -6.0775 -0.4903 C.2 1 noname -0.0014 10 C8 5.8587 -6.6821 -1.6416 C.2 1 noname -0.0134 11 C9 6.7666 -2.5465 3.1713 C.2 1 noname -0.0167 12 C10 7.2902 -6.5353 -1.6334 C.2 1 noname -0.0031 13 N1 5.2380 -7.0607 -2.7672 N.3 1 noname -0.1376 14 C11 6.3007 -1.4206 3.8497 C.2 1 noname -0.0332 15 C12 8.1632 -2.4454 3.1263 C.2 1 noname -0.0980 16 C13 5.8690 -7.8495 -3.6476 C.2 1 noname 0.0384 17 C14 5.0144 -0.8479 4.1729 C.2 1 noname -0.0060 18 C15 7.4576 -0.8050 4.3460 C.2 1 noname 0.0771 19 N2 8.5620 -1.3858 3.8483 N.3 1 noname -0.0242 20 O3 5.2900 -8.2026 -4.6976 O.2 1 noname -0.2746 21 N3 7.1209 -8.2598 -3.4024 N.3 1 noname -0.0576 22 N4 3.8126 -1.2784 3.6446 N.3 1 noname -0.1244 23 C16 4.9828 0.2264 5.1201 C.2 1 noname -0.0622 24 N5 7.3775 0.2263 5.2314 N.2 1 noname -0.2864 25 C17 9.8920 -0.9618 4.0471 C.3 1 noname -0.0597 26 C18 7.7849 -9.0898 -4.3288 C.3 1 noname 0.0167 27 C19 2.9740 -0.3320 2.8732 C.3 1 noname 0.0296 28 C20 3.3915 -2.6441 3.9721 C.3 1 noname 0.0296 29 C21 6.1842 0.7495 5.6533 C.2 1 noname -0.0080 30 C22 9.1890 -9.4098 -3.8119 C.3 1 noname 0.0107 31 C23 1.4883 -0.8271 2.7348 C.3 1 noname 0.0712 32 C24 1.8849 -2.9134 3.6417 C.3 1 noname 0.0712 33 N6 9.8775 -10.2704 -4.7725 N.3 1 noname -0.3080 34 O4 1.1576 -1.6809 3.8595 O.3 1 noname -0.3721 35 C25 1.3237 -1.7951 1.5511 C.3 1 noname -0.0229 36 C26 1.6401 -3.1847 2.1443 C.3 1 noname -0.0229 37 C27 11.2192 -10.5762 -4.2785 C.3 1 noname -0.0136 38 C28 9.9768 -9.5830 -6.0590 C.3 1 noname -0.0136 39 H1 3.9994 -6.4832 -0.4470 H 1 noname 0.0648 40 H2 4.9537 -3.5557 2.9373 H 1 noname 0.0658 41 H3 9.0755 -5.9018 -0.5069 H 1 noname 0.0651 42 H4 7.8600 -6.7809 -2.5295 H 1 noname 0.0640 43 H5 4.2944 -6.7514 -2.9520 H 1 noname 0.1384 44 H6 8.8507 -3.1058 2.5977 H 1 noname 0.0798 45 H7 7.5522 -7.9518 -2.5426 H 1 noname 0.1324 46 H8 4.0314 0.6518 5.4395 H 1 noname 0.0655 47 H9 10.0967 -0.8965 5.1157 H 1 noname 0.0436 48 H10 10.5741 -1.6785 3.5896 H 1 noname 0.0436 49 H11 10.0334 0.0174 3.5896 H 1 noname 0.0436 50 H12 7.2111 -10.0163 -4.3492 H 1 noname 0.0446 51 H13 7.8844 -8.4903 -5.2337 H 1 noname 0.0446 52 H14 2.9564 0.5809 3.4686 H 1 noname 0.0461 53 H15 3.4059 -0.3217 1.8725 H 1 noname 0.0461 54 H16 3.9850 -3.2827 3.3179 H 1 noname 0.0461 55 H17 3.5034 -2.7180 5.0538 H 1 noname 0.0461 56 H18 6.1904 1.5545 6.3882 H 1 noname 0.0840 57 H19 9.7513 -8.4763 -3.7883 H 1 noname 0.0443 58 H20 9.0779 -10.0023 -2.9038 H 1 noname 0.0443 59 H21 0.8370 0.0454 2.6825 H 1 noname 0.0616 60 H22 1.5302 -3.7295 4.2712 H 1 noname 0.0616 61 H23 0.2739 -1.7871 1.2580 H 1 noname 0.0294 62 H24 2.0959 -1.5597 0.8187 H 1 noname 0.0294 63 H25 2.5787 -3.5285 1.7095 H 1 noname 0.0294 64 H26 0.7429 -3.7976 2.0583 H 1 noname 0.0294 65 H27 11.2141 -10.5750 -3.1886 H 1 noname 0.0394 66 H28 11.5241 -11.5584 -4.6394 H 1 noname 0.0394 67 H29 11.9196 -9.8230 -4.6394 H 1 noname 0.0394 68 H30 10.0386 -10.3192 -6.8604 H 1 noname 0.0394 69 H31 9.0955 -8.9587 -6.2062 H 1 noname 0.0394 70 H32 10.8702 -8.9587 -6.0694 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 1 34 27 31 1 35 28 32 1 36 30 33 1 37 31 34 1 38 31 35 1 39 32 36 1 40 32 34 1 41 33 37 1 42 33 38 1 43 35 36 1 44 6 39 1 45 8 40 1 46 9 41 1 47 12 42 1 48 13 43 1 49 15 44 1 50 21 45 1 51 23 46 1 52 25 47 1 53 25 48 1 54 25 49 1 55 26 50 1 56 26 51 1 57 27 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 32 60 1 66 35 61 1 67 35 62 1 68 36 63 1 69 36 64 1 70 37 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 38 70 1 @SUBSTRUCTURE 1 noname 1