@MOLECULE 76966311 68 70 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2965 8.5795 1.5282 O.2 1 noname -0.2883 2 O2 -2.1569 10.7590 4.9052 O.3 1 noname -0.2138 3 O3 -1.9931 9.4031 3.1520 O.2 1 noname -0.2493 4 O4 2.3768 5.6434 4.6887 O.3 1 noname -0.2002 5 O5 3.8301 6.3731 3.0775 O.2 1 noname -0.2476 6 N1 0.8132 10.3769 2.3940 N.3 1 noname -0.0531 7 N2 1.9215 6.9551 1.2251 N.3 1 noname -0.2949 8 C1 0.7253 12.6555 2.1196 C.3 1 noname -0.0232 9 C2 1.7314 11.4834 2.0773 C.3 1 noname 0.0209 10 C3 -0.1298 12.3491 3.3728 C.3 1 noname -0.0231 11 C4 -0.0691 10.8105 3.5014 C.3 1 noname 0.1034 12 C5 1.4229 14.0484 2.0621 C.3 1 noname -0.0488 13 C6 2.4930 11.5606 0.6757 C.3 1 noname -0.0367 14 C7 2.2097 14.1620 0.7206 C.3 1 noname -0.0529 15 C8 3.0609 12.9541 0.3101 C.3 1 noname -0.0518 16 C9 0.8089 9.1541 1.7041 C.2 1 noname 0.0551 17 C10 -1.4455 10.2891 3.8283 C.2 1 noname 0.1441 18 C11 2.0210 8.4186 1.1894 C.3 1 noname 0.0794 19 C12 2.2144 8.5289 -0.3413 C.3 1 noname -0.0412 20 C13 1.5577 6.2436 2.4733 C.3 1 noname 0.0948 21 C14 1.2488 4.8389 1.9197 C.3 1 noname -0.0240 22 C15 2.6665 6.1116 3.4416 C.2 1 noname 0.1497 23 C16 0.0202 4.6510 0.9794 C.3 1 noname -0.0259 24 C17 -0.2950 3.2731 0.5023 C.2 1 noname -0.0549 25 C18 3.0875 5.9841 5.8714 C.3 1 noname 0.0617 26 C19 -1.3261 3.0657 -0.4506 C.2 1 noname -0.0572 27 C20 0.3873 2.1281 0.9722 C.2 1 noname -0.0572 28 C21 2.0513 6.3564 6.9390 C.3 1 noname -0.0383 29 C22 3.9440 4.8199 6.3704 C.3 1 noname -0.0383 30 C23 -1.6672 1.7688 -0.9065 C.2 1 noname -0.0605 31 C24 0.0574 0.8276 0.5228 C.2 1 noname -0.0605 32 C25 -0.9731 0.6533 -0.4131 C.2 1 noname -0.0616 33 H1 0.0481 12.5682 1.2520 H 1 noname 0.0319 34 H2 2.4749 11.6143 2.8821 H 1 noname 0.0475 35 H3 0.2675 12.8424 4.2706 H 1 noname 0.0291 36 H4 -1.1402 12.7297 3.1904 H 1 noname 0.0291 37 H5 0.5119 10.5691 4.3948 H 1 noname 0.0580 38 H6 2.0952 14.1615 2.9184 H 1 noname 0.0270 39 H7 0.6735 14.8355 2.1239 H 1 noname 0.0270 40 H8 3.3579 10.8859 0.6931 H 1 noname 0.0283 41 H9 1.7719 11.2964 -0.0978 H 1 noname 0.0283 42 H10 2.8329 15.0561 0.7395 H 1 noname 0.0267 43 H11 1.4442 14.2449 -0.0509 H 1 noname 0.0267 44 H12 3.2588 12.9962 -0.7609 H 1 noname 0.0267 45 H13 3.9867 13.0468 0.8779 H 1 noname 0.0267 46 H14 2.9496 8.7324 1.6935 H 1 noname 0.0559 47 H15 2.7734 6.5461 0.8358 H 1 noname 0.1237 48 H16 2.3165 9.5777 -0.6200 H 1 noname 0.0251 49 H17 1.3499 8.1006 -0.8486 H 1 noname 0.0251 50 H18 3.1132 7.9860 -0.6340 H 1 noname 0.0251 51 H19 -3.0101 10.3918 5.1845 H 1 noname 0.2213 52 H20 0.6980 6.6828 2.9950 H 1 noname 0.0574 53 H21 1.1871 4.1289 2.7444 H 1 noname 0.0291 54 H22 2.1311 4.4970 1.3786 H 1 noname 0.0291 55 H23 -0.8641 5.0852 1.4459 H 1 noname 0.0316 56 H24 0.1268 5.2964 0.1075 H 1 noname 0.0316 57 H25 3.7551 6.8200 5.6628 H 1 noname 0.0603 58 H26 -1.8541 3.8515 -0.8379 H 1 noname 0.0625 59 H27 1.1375 2.2281 1.6589 H 1 noname 0.0625 60 H28 2.5626 6.6244 7.8636 H 1 noname 0.0257 61 H29 1.3947 5.5054 7.1205 H 1 noname 0.0257 62 H30 1.4602 7.2038 6.5918 H 1 noname 0.0257 63 H31 4.4718 5.1192 7.2759 H 1 noname 0.0257 64 H32 3.3038 3.9652 6.5887 H 1 noname 0.0257 65 H33 4.6671 4.5455 5.6022 H 1 noname 0.0257 66 H34 -2.4149 1.6379 -1.5897 H 1 noname 0.0622 67 H35 0.5599 0.0158 0.8763 H 1 noname 0.0622 68 H36 -1.2182 -0.2900 -0.7353 H 1 noname 0.0622 @BOND 1 1 16 2 2 2 17 1 3 2 51 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 47 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 33 1 18 9 13 1 19 9 34 1 20 10 11 1 21 10 35 1 22 10 36 1 23 11 17 1 24 11 37 1 25 12 14 1 26 12 38 1 27 12 39 1 28 13 15 1 29 13 40 1 30 13 41 1 31 14 15 1 32 14 42 1 33 14 43 1 34 15 44 1 35 15 45 1 36 16 18 1 37 18 19 1 38 18 46 1 39 19 48 1 40 19 49 1 41 19 50 1 42 20 21 1 43 20 22 1 44 20 52 1 45 21 23 1 46 21 53 1 47 21 54 1 48 23 24 1 49 23 55 1 50 23 56 1 51 24 26 2 52 24 27 1 53 25 28 1 54 25 29 1 55 25 57 1 56 26 30 1 57 26 58 1 58 27 31 2 59 27 59 1 60 28 60 1 61 28 61 1 62 28 62 1 63 29 63 1 64 29 64 1 65 29 65 1 66 30 32 2 67 30 66 1 68 31 32 1 69 31 67 1 70 32 68 1 @SUBSTRUCTURE 1 noname 1