@MOLECULE 50305291 77 83 1 SMALL USER_CHARGES @ATOM 1 O1 1.4347 -1.9976 -0.2742 O.3 1 noname -0.3786 2 C1 0.6926 -1.0109 -1.0557 C.3 1 noname 0.0599 3 C2 2.0434 -3.1376 -0.9648 C.3 1 noname 0.0599 4 C3 -0.3366 -1.6584 -2.0365 C.3 1 noname 0.0282 5 C4 1.2770 -3.6356 -2.2283 C.3 1 noname 0.0282 6 N1 -0.0559 -3.0706 -2.2218 N.3 1 noname -0.0797 7 C5 -1.0718 -3.9543 -2.2312 C.2 1 noname 0.0741 8 N2 -1.3234 -4.6602 -1.0883 N.2 1 noname -0.2569 9 C6 -1.8020 -4.2600 -3.3885 C.2 1 noname 0.0085 10 C7 -2.2500 -5.6664 -0.9974 C.2 1 noname 0.0677 11 N3 -1.8082 -3.8142 -4.6622 N.2 1 noname -0.2219 12 C8 -2.7089 -5.2936 -3.2784 C.2 1 noname 0.1234 13 N4 -2.9434 -5.9530 -2.1281 N.2 1 noname -0.2455 14 C9 -2.4762 -6.4216 0.1978 C.2 1 noname -0.0152 15 C10 -2.6859 -4.5935 -5.3436 C.2 1 noname -0.0426 16 N5 -3.2191 -5.5023 -4.4892 N.3 1 noname 0.0174 17 C11 -3.4147 -7.5234 0.2344 C.2 1 noname -0.0091 18 C12 -1.7492 -6.0661 1.3946 C.2 1 noname -0.0200 19 C13 -4.1795 -6.5075 -4.7903 C.3 1 noname -0.0326 20 C14 -3.6365 -8.2500 1.4518 C.2 1 noname -0.0304 21 C15 -1.9626 -6.7831 2.6142 C.2 1 noname -0.0452 22 C16 -5.5718 -5.8880 -4.5145 C.3 1 noname -0.0211 23 C17 -3.9595 -7.9272 -4.1232 C.3 1 noname -0.0211 24 C18 -2.9055 -7.8609 2.6225 C.2 1 noname -0.0315 25 C19 -4.5844 -9.3596 1.4975 C.3 1 noname 0.0683 26 C20 -6.4439 -6.8529 -5.3307 C.3 1 noname 0.0003 27 C21 -5.0869 -8.8893 -4.5747 C.3 1 noname 0.0003 28 O2 -4.1814 -10.3645 0.5787 O.3 1 noname -0.3915 29 N6 -6.4017 -8.2134 -4.7002 N.3 1 noname -0.2988 30 C22 -7.0785 -9.1480 -5.6126 C.3 1 noname 0.0234 31 C23 -8.5472 -9.0402 -5.7520 C.2 1 noname -0.0461 32 C24 -9.1993 -9.7096 -6.8372 C.2 1 noname -0.0484 33 C25 -9.2285 -8.1874 -4.8380 C.2 1 noname -0.0484 34 C26 -10.5865 -9.4491 -7.0353 C.2 1 noname -0.0438 35 C27 -10.5825 -7.9316 -5.0574 C.2 1 noname -0.0438 36 C28 -11.3062 -8.5435 -6.1485 C.2 1 noname -0.0398 37 C29 -12.7604 -8.2208 -6.2193 C.2 1 noname -0.0209 38 C30 -13.4088 -7.2541 -5.3445 C.2 1 noname -0.0139 39 C31 -13.5548 -8.9334 -7.1824 C.2 1 noname -0.0139 40 C32 -14.8083 -7.0294 -5.4508 C.2 1 noname 0.0010 41 C33 -14.9588 -8.6824 -7.2664 C.2 1 noname 0.0010 42 N7 -15.4984 -7.7543 -6.4057 N.2 1 noname -0.2543 43 H1 0.1243 -0.4436 -0.3187 H 1 noname 0.0580 44 H2 1.4483 -0.5124 -1.6627 H 1 noname 0.0580 45 H3 3.0062 -2.7604 -1.3098 H 1 noname 0.0580 46 H4 2.0048 -3.9463 -0.2349 H 1 noname 0.0580 47 H5 -1.3169 -1.6227 -1.5613 H 1 noname 0.0459 48 H6 -0.1899 -1.2075 -3.0180 H 1 noname 0.0459 49 H7 1.7675 -3.2200 -3.1086 H 1 noname 0.0459 50 H8 1.1393 -4.7132 -2.1390 H 1 noname 0.0459 51 H9 -2.9237 -4.5040 -6.4036 H 1 noname 0.1016 52 H10 -3.9604 -7.8091 -0.6648 H 1 noname 0.0634 53 H11 -1.0308 -5.2466 1.3773 H 1 noname 0.0630 54 H12 -3.9990 -6.6822 -5.8510 H 1 noname 0.0511 55 H13 -1.4176 -6.5136 3.5189 H 1 noname 0.0622 56 H14 -5.8104 -6.0090 -3.4578 H 1 noname 0.0299 57 H15 -5.6177 -4.9007 -4.9739 H 1 noname 0.0299 58 H16 -3.0306 -8.3313 -4.5256 H 1 noname 0.0299 59 H17 -4.0770 -7.7988 -3.0472 H 1 noname 0.0299 60 H18 -3.0726 -8.4041 3.5526 H 1 noname 0.0626 61 H19 -4.5126 -9.8056 2.4894 H 1 noname 0.0614 62 H20 -5.5416 -8.9821 1.1376 H 1 noname 0.0614 63 H21 -7.4739 -6.5063 -5.2466 H 1 noname 0.0431 64 H22 -5.9812 -6.9539 -6.3124 H 1 noname 0.0431 65 H23 -4.8365 -9.2192 -5.5830 H 1 noname 0.0431 66 H24 -5.2158 -9.6218 -3.7779 H 1 noname 0.0431 67 H25 -3.8726 -11.1345 1.0617 H 1 noname 0.2105 68 H26 -6.6823 -8.9099 -6.5997 H 1 noname 0.0481 69 H27 -6.9070 -10.1335 -5.1796 H 1 noname 0.0481 70 H28 -8.6581 -10.3941 -7.4903 H 1 noname 0.0626 71 H29 -8.7218 -7.7377 -3.9842 H 1 noname 0.0626 72 H30 -11.0959 -9.9417 -7.8635 H 1 noname 0.0629 73 H31 -11.0796 -7.2473 -4.3698 H 1 noname 0.0629 74 H32 -12.8408 -6.6930 -4.6025 H 1 noname 0.0645 75 H33 -13.0934 -9.6629 -7.8480 H 1 noname 0.0645 76 H34 -15.3388 -6.3194 -4.8163 H 1 noname 0.0839 77 H35 -15.6093 -9.1920 -7.9772 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 2 19 14 18 1 20 15 16 1 21 16 19 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 21 24 1 29 22 26 1 30 23 27 1 31 25 28 1 32 26 29 1 33 27 29 1 34 29 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 32 34 1 39 33 35 2 40 34 36 2 41 35 36 1 42 36 37 1 43 37 38 2 44 37 39 1 45 38 40 1 46 39 41 2 47 40 42 2 48 41 42 1 49 2 43 1 50 2 44 1 51 3 45 1 52 3 46 1 53 4 47 1 54 4 48 1 55 5 49 1 56 5 50 1 57 15 51 1 58 17 52 1 59 18 53 1 60 19 54 1 61 21 55 1 62 22 56 1 63 22 57 1 64 23 58 1 65 23 59 1 66 24 60 1 67 25 61 1 68 25 62 1 69 26 63 1 70 26 64 1 71 27 65 1 72 27 66 1 73 28 67 1 74 30 68 1 75 30 69 1 76 32 70 1 77 33 71 1 78 34 72 1 79 35 73 1 80 38 74 1 81 39 75 1 82 40 76 1 83 41 77 1 @SUBSTRUCTURE 1 noname 1