@MOLECULE 115975 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 1.9101 -0.3853 6.2905 O.2 1 noname -0.2948 2 C1 1.6080 0.4602 5.4208 C.2 1 noname 0.0154 3 N1 2.4076 1.7224 5.3097 N.3 1 noname -0.0677 4 C2 0.4688 0.2000 4.5186 C.2 1 noname -0.0086 5 C3 2.9650 2.1217 6.6359 C.3 1 noname 0.0064 6 C4 1.9233 2.8983 4.5118 C.3 1 noname 0.0064 7 C5 0.7026 -0.5062 3.3018 C.2 1 noname -0.0069 8 C6 -0.8200 0.6614 4.9141 C.2 1 noname -0.0110 9 C7 1.9407 2.8729 7.5371 C.3 1 noname -0.0367 10 C8 0.8369 3.7503 5.2290 C.3 1 noname -0.0367 11 C9 -0.4028 -0.7176 2.4327 C.2 1 noname -0.0240 12 C10 2.0345 -0.9964 2.9593 C.3 1 noname 0.0087 13 C11 -1.9191 0.4499 4.0377 C.2 1 noname -0.0274 14 C12 1.0208 3.9095 6.7811 C.3 1 noname -0.0360 15 C13 -1.7145 -0.2437 2.7832 C.2 1 noname -0.0147 16 C14 -0.4160 3.9953 7.3990 C.3 1 noname -0.0360 17 C15 -2.8259 -0.4396 1.8768 C.2 1 noname 0.0474 18 C16 -0.4308 4.7287 8.7881 C.3 1 noname -0.0372 19 C17 -1.2620 2.6676 7.3169 C.3 1 noname -0.0372 20 N2 -3.7896 0.5434 1.9206 N.2 1 noname -0.2232 21 C18 -2.9945 -1.5354 0.9550 C.2 1 noname 0.0397 22 C19 -1.4382 4.1416 9.8233 C.3 1 noname -0.0018 23 C20 -1.2101 1.8418 8.6261 C.3 1 noname -0.0018 24 C21 -4.9082 0.5548 1.1423 C.2 1 noname 0.0453 25 C22 -2.2074 -2.5852 0.7614 C.1 1 noname -0.0102 26 C23 -4.1556 -1.4976 0.1592 C.2 1 noname 0.0368 27 N3 -1.5266 2.6442 9.8484 N.3 1 noname -0.3062 28 N4 -5.0568 -0.4835 0.2690 N.2 1 noname -0.2318 29 C24 -1.5127 -3.5508 0.5586 C.1 1 noname -0.0269 30 C25 -4.3977 -2.5682 -0.8035 C.3 1 noname 0.0467 31 C26 -2.8313 2.2418 10.3712 C.3 1 noname -0.0133 32 C27 -0.7378 -4.6095 0.3464 C.2 1 noname -0.0258 33 C28 -5.7163 -3.2677 -0.4675 C.3 1 noname -0.0597 34 C29 0.5070 -4.7326 1.0392 C.2 1 noname 0.0129 35 C30 -1.1228 -5.6437 -0.5685 C.2 1 noname -0.0243 36 N5 1.2734 -5.8542 0.7824 N.2 1 noname -0.2633 37 C31 -0.3156 -6.7924 -0.8176 C.2 1 noname -0.0315 38 C32 0.9106 -6.8537 -0.0960 C.2 1 noname 0.0173 39 N6 1.7268 -7.9015 -0.2736 N.3 1 noname -0.1209 40 H1 3.1980 1.1840 7.1403 H 1 noname 0.0435 41 H2 3.7611 2.8304 6.4079 H 1 noname 0.0435 42 H3 2.7954 3.5422 4.3981 H 1 noname 0.0435 43 H4 1.4461 2.4666 3.6320 H 1 noname 0.0435 44 H5 -0.9625 1.1669 5.8693 H 1 noname 0.0631 45 H6 1.2706 2.1012 7.9161 H 1 noname 0.0282 46 H7 2.5434 3.4598 8.2302 H 1 noname 0.0282 47 H8 0.9392 4.7537 4.8157 H 1 noname 0.0282 48 H9 -0.0942 3.1990 5.0976 H 1 noname 0.0282 49 H10 -0.2438 -1.2459 1.4927 H 1 noname 0.0632 50 H11 2.5922 -1.2016 3.8730 H 1 noname 0.0280 51 H12 1.9455 -1.9119 2.3745 H 1 noname 0.0280 52 H13 2.5602 -0.2415 2.3745 H 1 noname 0.0280 53 H14 -2.9057 0.8146 4.3238 H 1 noname 0.0629 54 H15 1.5976 4.8227 6.9276 H 1 noname 0.0306 55 H16 -0.9733 4.6534 6.7324 H 1 noname 0.0306 56 H17 0.5573 4.5677 9.2192 H 1 noname 0.0282 57 H18 -0.7785 5.7416 8.5852 H 1 noname 0.0282 58 H19 -2.3021 2.9721 7.2005 H 1 noname 0.0282 59 H20 -0.7875 2.0469 6.5568 H 1 noname 0.0282 60 H21 -1.0588 4.4144 10.8080 H 1 noname 0.0430 61 H22 -2.4278 4.4734 9.5093 H 1 noname 0.0430 62 H23 -2.0046 1.0989 8.5568 H 1 noname 0.0430 63 H24 -0.1754 1.5231 8.7519 H 1 noname 0.0430 64 H25 -5.6463 1.3536 1.2146 H 1 noname 0.1061 65 H26 -4.5211 -2.0799 -1.7701 H 1 noname 0.0329 66 H27 -3.5949 -3.2908 -0.6565 H 1 noname 0.0329 67 H28 -2.8043 2.2501 11.4609 H 1 noname 0.0394 68 H29 -3.5934 2.9381 10.0213 H 1 noname 0.0394 69 H30 -3.0688 1.2372 10.0213 H 1 noname 0.0394 70 H31 -5.8300 -3.3281 0.6149 H 1 noname 0.0234 71 H32 -6.5462 -2.7005 -0.8890 H 1 noname 0.0234 72 H33 -5.7120 -4.2729 -0.8890 H 1 noname 0.0234 73 H34 0.8644 -3.9864 1.7488 H 1 noname 0.0853 74 H35 -2.0712 -5.5526 -1.0980 H 1 noname 0.0637 75 H36 -0.6167 -7.5739 -1.5153 H 1 noname 0.0656 76 H37 1.3443 -8.8339 -0.3406 H 1 noname 0.1257 77 H38 2.7244 -7.7589 -0.3406 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 1 29 23 27 1 30 24 28 2 31 25 29 3 32 26 30 1 33 26 28 1 34 27 31 1 35 29 32 1 36 30 33 1 37 32 34 2 38 32 35 1 39 34 36 1 40 35 37 2 41 36 38 2 42 37 38 1 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 10 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 12 51 1 56 12 52 1 57 13 53 1 58 14 54 1 59 16 55 1 60 18 56 1 61 18 57 1 62 19 58 1 63 19 59 1 64 22 60 1 65 22 61 1 66 23 62 1 67 23 63 1 68 24 64 1 69 30 65 1 70 30 66 1 71 31 67 1 72 31 68 1 73 31 69 1 74 33 70 1 75 33 71 1 76 33 72 1 77 34 73 1 78 35 74 1 79 37 75 1 80 39 76 1 81 39 77 1 @SUBSTRUCTURE 1 noname 1