@MOLECULE 178256 70 75 1 SMALL USER_CHARGES @ATOM 1 O1 4.0531 5.7961 -3.7889 O.2 1 noname -0.2885 2 C1 2.9465 5.7815 -3.2077 C.2 1 noname 0.0377 3 N1 2.0644 6.9534 -3.0794 N.3 1 noname -0.0628 4 C2 2.3527 4.5652 -2.5536 C.2 1 noname 0.0425 5 C3 2.5276 7.6333 -1.8539 C.3 1 noname 0.0351 6 C4 1.0128 7.3397 -3.9355 C.3 1 noname -0.0053 7 C5 2.3022 4.5638 -1.1427 C.2 1 noname 0.1076 8 C6 1.8824 3.4094 -3.2546 C.2 1 noname 0.0738 9 C7 2.1414 6.8840 -0.5432 C.3 1 noname 0.0843 10 O2 2.8146 5.6073 -0.3959 O.3 1 noname -0.2253 11 N2 1.8238 3.4726 -0.4720 N.2 1 noname -0.2063 12 N3 1.4547 2.3723 -2.4628 N.2 1 noname -0.2351 13 C8 1.8291 3.2634 -4.6914 C.2 1 noname -0.0273 14 C9 2.4586 7.7700 0.6632 C.3 1 noname -0.0342 15 C10 0.6458 6.5771 -0.6431 C.3 1 noname -0.0342 16 C11 1.3931 2.3516 -1.1109 C.2 1 noname 0.1042 17 C12 1.3544 2.0203 -5.2257 C.2 1 noname -0.0200 18 C13 2.2455 4.3393 -5.5523 C.2 1 noname -0.0200 19 N4 0.8153 1.2477 -0.5019 N.3 1 noname -0.0489 20 C14 1.3327 1.8722 -6.6236 C.2 1 noname -0.0248 21 C15 2.2283 4.2311 -6.9334 C.2 1 noname -0.0248 22 C16 -0.1973 1.2906 0.5258 C.3 1 noname 0.0412 23 C17 0.8266 -0.0547 -1.1131 C.3 1 noname 0.0412 24 C18 1.7739 3.0026 -7.4235 C.2 1 noname -0.0064 25 C19 0.1217 0.2500 1.6755 C.3 1 noname 0.0628 26 C20 -1.3646 0.7958 -0.3634 C.3 1 noname -0.0332 27 C21 1.2836 -1.1309 -0.0569 C.3 1 noname 0.0628 28 C22 -0.6878 -0.1107 -1.4386 C.3 1 noname -0.0332 29 N5 1.8093 3.0721 -8.7630 N.3 1 noname -0.1235 30 O3 0.4109 -1.0833 1.1222 O.3 1 noname -0.3780 31 C23 0.8714 2.3216 -9.4241 C.2 1 noname 0.1257 32 O4 0.0039 1.7440 -8.7339 O.2 1 noname -0.2532 33 N6 0.8114 2.1550 -10.7910 N.3 1 noname -0.0994 34 C24 -0.1686 1.3441 -11.2776 C.2 1 noname 0.0367 35 N7 -0.1910 1.2591 -12.6497 N.2 1 noname -0.2306 36 C25 -1.1441 0.6005 -10.5046 C.2 1 noname -0.0020 37 C26 -1.0891 0.5063 -13.3624 C.2 1 noname 0.0031 38 C27 -2.0876 -0.1869 -11.1971 C.2 1 noname -0.0347 39 C28 -2.0506 -0.2261 -12.6146 C.2 1 noname -0.0294 40 H1 3.6155 7.6176 -1.9196 H 1 noname 0.0465 41 H2 1.9958 8.5847 -1.8439 H 1 noname 0.0465 42 H3 0.1561 7.6544 -3.3396 H 1 noname 0.0399 43 H4 1.3415 8.1671 -4.5644 H 1 noname 0.0399 44 H5 0.7278 6.4963 -4.5644 H 1 noname 0.0399 45 H6 2.6852 7.1425 1.5252 H 1 noname 0.0260 46 H7 3.3189 8.3993 0.4356 H 1 noname 0.0260 47 H8 1.5975 8.3993 0.8881 H 1 noname 0.0260 48 H9 0.2249 6.4908 0.3586 H 1 noname 0.0260 49 H10 0.1447 7.3828 -1.1796 H 1 noname 0.0260 50 H11 0.5024 5.6392 -1.1796 H 1 noname 0.0260 51 H12 1.0176 1.2064 -4.5836 H 1 noname 0.0630 52 H13 2.5919 5.2855 -5.1366 H 1 noname 0.0630 53 H14 0.9929 0.9341 -7.0624 H 1 noname 0.0639 54 H15 2.5467 5.0470 -7.5822 H 1 noname 0.0639 55 H16 -0.2988 2.2666 1.0004 H 1 noname 0.0496 56 H17 1.5024 -0.1622 -1.9615 H 1 noname 0.0496 57 H18 1.0473 0.5633 2.1585 H 1 noname 0.0583 58 H19 -0.7849 0.1211 2.2666 H 1 noname 0.0583 59 H20 -2.0047 0.1641 0.2526 H 1 noname 0.0284 60 H21 -1.7833 1.6639 -0.8725 H 1 noname 0.0284 61 H22 1.1253 -2.1168 -0.4941 H 1 noname 0.0583 62 H23 2.2723 -0.8469 0.3036 H 1 noname 0.0583 63 H24 -0.8339 0.3591 -2.4113 H 1 noname 0.0284 64 H25 -1.0236 -1.1342 -1.2718 H 1 noname 0.0284 65 H26 2.4909 3.6464 -9.2381 H 1 noname 0.1385 66 H27 1.4625 2.6110 -11.4140 H 1 noname 0.1400 67 H28 -1.1680 0.6330 -9.4153 H 1 noname 0.0656 68 H29 -1.0418 0.4911 -14.4512 H 1 noname 0.0839 69 H30 -2.8346 -0.7569 -10.6448 H 1 noname 0.0624 70 H31 -2.7819 -0.8365 -13.1444 H 1 noname 0.0638 @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 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 2 17 12 16 1 18 13 17 2 19 13 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 26 28 1 34 27 30 1 35 29 31 1 36 31 32 2 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 5 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 6 44 1 50 14 45 1 51 14 46 1 52 14 47 1 53 15 48 1 54 15 49 1 55 15 50 1 56 17 51 1 57 18 52 1 58 20 53 1 59 21 54 1 60 22 55 1 61 23 56 1 62 25 57 1 63 25 58 1 64 26 59 1 65 26 60 1 66 27 61 1 67 27 62 1 68 28 63 1 69 28 64 1 70 29 65 1 71 33 66 1 72 36 67 1 73 37 68 1 74 38 69 1 75 39 70 1 @SUBSTRUCTURE 1 noname 1