@MOLECULE 178306 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1608 -1.9938 2.0150 O.2 1 noname -0.2883 2 C1 0.3082 -1.7862 0.8750 C.2 1 noname 0.0383 3 N1 0.3550 -2.7643 -0.2245 N.3 1 noname -0.0608 4 C2 0.9058 -0.5212 0.4093 C.2 1 noname 0.0422 5 C3 1.6186 -3.5316 -0.2373 C.3 1 noname 0.0353 6 C4 -0.6857 -2.9481 -1.1579 C.3 1 noname 0.0034 7 C5 2.3264 -0.5303 0.2078 C.2 1 noname 0.1076 8 C6 0.1704 0.6876 0.1404 C.2 1 noname 0.0738 9 C7 2.8745 -2.7015 -0.6119 C.3 1 noname 0.0843 10 C8 -0.4671 -2.0203 -2.3547 C.3 1 noname -0.0519 11 O2 3.1399 -1.6451 0.3373 O.3 1 noname -0.2253 12 N2 2.9534 0.6415 -0.0715 N.2 1 noname -0.2067 13 N3 0.9258 1.7538 -0.1609 N.2 1 noname -0.2354 14 C9 -1.2560 0.9535 0.1597 C.2 1 noname -0.0273 15 C10 4.0901 -3.6265 -0.6986 C.3 1 noname -0.0342 16 C11 2.5730 -2.0256 -1.9510 C.3 1 noname -0.0342 17 C12 2.2694 1.7990 -0.2325 C.2 1 noname 0.1041 18 C13 -1.7824 2.2855 -0.1051 C.2 1 noname -0.0200 19 C14 -2.1394 -0.1286 0.4297 C.2 1 noname -0.0200 20 N4 2.8418 2.9977 -0.5858 N.3 1 noname -0.0512 21 C15 -3.1753 2.5281 -0.0890 C.2 1 noname -0.0248 22 C16 -3.5225 0.0828 0.4401 C.2 1 noname -0.0248 23 C17 3.7683 3.1363 -1.7168 C.3 1 noname 0.0380 24 C18 2.4048 4.1603 0.1694 C.3 1 noname 0.0299 25 C19 -4.0239 1.4217 0.1872 C.2 1 noname -0.0064 26 C20 3.5353 4.4755 -2.4945 C.3 1 noname 0.0625 27 C21 3.7774 2.0360 -2.8088 C.3 1 noname -0.0468 28 C22 1.7099 5.1166 -0.8388 C.3 1 noname 0.0600 29 N5 -5.3318 1.7880 0.1953 N.3 1 noname -0.1235 30 O3 2.3135 5.2090 -2.1644 O.3 1 noname -0.3783 31 C23 -6.2028 1.0735 1.0192 C.2 1 noname 0.1259 32 O4 -5.6788 0.2165 1.7631 O.2 1 noname -0.2531 33 N6 -7.5989 1.2033 1.1118 N.3 1 noname -0.0972 34 C24 -8.2840 0.3904 1.9757 C.2 1 noname 0.0473 35 N7 -9.6288 0.6463 1.9977 N.2 1 noname -0.2227 36 C25 -7.7034 -0.6491 2.8087 C.2 1 noname 0.0076 37 C26 -10.5065 -0.0335 2.7810 C.2 1 noname 0.0595 38 C27 -8.6095 -1.3536 3.6204 C.2 1 noname 0.0190 39 N8 -9.9287 -1.0083 3.5567 N.2 1 noname -0.2459 40 C28 -11.9391 0.2478 2.7966 C.3 1 noname 0.0670 41 C29 -8.1536 -2.4220 4.5048 C.3 1 noname 0.0351 42 H1 1.7562 -3.8561 0.7942 H 1 noname 0.0465 43 H2 1.4864 -4.2702 -1.0279 H 1 noname 0.0465 44 H3 -0.5854 -3.9772 -1.5030 H 1 noname 0.0433 45 H4 -1.5934 -2.6317 -0.6440 H 1 noname 0.0433 46 H5 -0.3033 -2.6172 -3.2520 H 1 noname 0.0243 47 H6 -1.3467 -1.3914 -2.4923 H 1 noname 0.0243 48 H7 0.4043 -1.3914 -2.1725 H 1 noname 0.0243 49 H8 4.4251 -3.8814 0.3068 H 1 noname 0.0260 50 H9 3.8166 -4.5368 -1.2322 H 1 noname 0.0260 51 H10 4.8945 -3.1203 -1.2322 H 1 noname 0.0260 52 H11 2.4017 -2.7870 -2.7119 H 1 noname 0.0260 53 H12 1.6830 -1.4041 -1.8521 H 1 noname 0.0260 54 H13 3.4195 -1.4041 -2.2430 H 1 noname 0.0260 55 H14 -1.1173 3.1218 -0.3207 H 1 noname 0.0630 56 H15 -1.7533 -1.1280 0.6302 H 1 noname 0.0630 57 H16 -3.5767 3.5232 -0.2809 H 1 noname 0.0639 58 H17 -4.1828 -0.7617 0.6373 H 1 noname 0.0639 59 H18 4.6829 3.0566 -1.1293 H 1 noname 0.0493 60 H19 1.6559 3.8013 0.8754 H 1 noname 0.0459 61 H20 3.3104 4.6445 0.5348 H 1 noname 0.0459 62 H21 4.3361 5.1529 -2.1983 H 1 noname 0.0582 63 H22 3.4064 4.2097 -3.5437 H 1 noname 0.0582 64 H23 3.7856 1.0543 -2.3354 H 1 noname 0.0247 65 H24 2.8866 2.1327 -3.4295 H 1 noname 0.0247 66 H25 4.6665 2.1475 -3.4295 H 1 noname 0.0247 67 H26 0.7197 4.7019 -1.0281 H 1 noname 0.0580 68 H27 1.8107 6.1229 -0.4323 H 1 noname 0.0580 69 H28 -5.6419 2.5551 -0.3839 H 1 noname 0.1385 70 H29 -8.1080 1.8783 0.5594 H 1 noname 0.1400 71 H30 -6.6402 -0.8888 2.8238 H 1 noname 0.0675 72 H31 -12.2848 0.3157 3.8281 H 1 noname 0.0312 73 H32 -12.1295 1.1921 2.2867 H 1 noname 0.0312 74 H33 -12.4724 -0.5545 2.2867 H 1 noname 0.0312 75 H34 -8.2845 -2.1154 5.5426 H 1 noname 0.0295 76 H35 -8.7366 -3.3235 4.3161 H 1 noname 0.0295 77 H36 -7.0994 -2.6249 4.3161 H 1 noname 0.0295 @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 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 37 40 1 44 38 41 1 45 38 39 1 46 5 42 1 47 5 43 1 48 6 44 1 49 6 45 1 50 10 46 1 51 10 47 1 52 10 48 1 53 15 49 1 54 15 50 1 55 15 51 1 56 16 52 1 57 16 53 1 58 16 54 1 59 18 55 1 60 19 56 1 61 21 57 1 62 22 58 1 63 23 59 1 64 24 60 1 65 24 61 1 66 26 62 1 67 26 63 1 68 27 64 1 69 27 65 1 70 27 66 1 71 28 67 1 72 28 68 1 73 29 69 1 74 33 70 1 75 36 71 1 76 40 72 1 77 40 73 1 78 40 74 1 79 41 75 1 80 41 76 1 81 41 77 1 @SUBSTRUCTURE 1 noname 1