@MOLECULE DB01196 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.0284 1.8539 7.6433 Cl 1 noname -0.1252 2 C1 3.3344 2.2112 7.3441 C.3 1 noname 0.0357 3 C2 3.2077 3.0553 6.0743 C.3 1 noname 0.0217 4 N1 1.8483 3.3421 5.8341 N.3 1 noname -0.0235 5 C3 1.1101 2.5107 5.0860 C.2 1 noname 0.0671 6 C4 1.2654 4.5036 6.3812 C.3 1 noname 0.0217 7 O1 -0.0951 2.7649 4.8731 O.2 1 noname -0.2479 8 O2 1.6682 1.3986 4.5622 O.3 1 noname -0.1494 9 C5 1.4197 5.6641 5.3962 C.3 1 noname 0.0357 10 C6 0.9246 0.5611 3.8085 C.2 1 noname -0.0009 11 Cl2 0.6935 7.1114 6.0779 Cl 1 noname -0.1252 12 C7 1.2360 -0.8235 3.7920 C.2 1 noname -0.0212 13 C8 -0.1586 1.0833 3.0441 C.2 1 noname -0.0254 14 C9 0.4282 -1.6741 2.9855 C.2 1 noname -0.0448 15 C10 -0.9433 0.2380 2.2075 C.2 1 noname -0.0503 16 C11 -0.6344 -1.1626 2.1413 C.2 1 noname -0.0592 17 C12 0.6838 -3.1144 3.1905 C.3 1 noname 0.0084 18 C13 -1.4664 -2.1225 1.3208 C.3 1 noname 0.0140 19 C14 0.3872 -3.9798 1.9521 C.3 1 noname -0.0455 20 C15 -0.7784 -3.5179 1.0392 C.3 1 noname -0.0307 21 C16 -2.1291 -1.6905 -0.0408 C.3 1 noname -0.0454 22 C17 -1.9451 -4.5368 0.8495 C.3 1 noname -0.0300 23 C18 -3.2747 -2.6853 -0.4371 C.3 1 noname -0.0445 24 C19 -2.7643 -4.1585 -0.4028 C.3 1 noname -0.0034 25 C20 -1.6354 -5.9910 0.4918 C.3 1 noname -0.0471 26 C21 -3.8217 -5.2571 -0.3490 C.3 1 noname 0.0598 27 C22 -1.8043 -4.3965 -1.5701 C.3 1 noname -0.0569 28 C23 -2.9847 -6.5079 -0.0259 C.3 1 noname -0.0261 29 O3 -4.4172 -5.4039 -1.6298 O.3 1 noname -0.3924 30 H1 2.8114 1.2850 7.1057 H 1 noname 0.0448 31 H2 2.9613 2.8592 8.1372 H 1 noname 0.0448 32 H3 3.6779 4.0210 6.2599 H 1 noname 0.0448 33 H4 3.5280 2.4469 5.2285 H 1 noname 0.0448 34 H5 0.2035 4.2766 6.4753 H 1 noname 0.0448 35 H6 1.8548 4.7312 7.2694 H 1 noname 0.0448 36 H7 2.4971 5.8094 5.3169 H 1 noname 0.0448 37 H8 0.8457 5.3548 4.5227 H 1 noname 0.0448 38 H9 2.0657 -1.2193 4.3776 H 1 noname 0.0653 39 H10 -0.3908 2.1468 3.1004 H 1 noname 0.0650 40 H11 -1.7663 0.6560 1.6277 H 1 noname 0.0626 41 H12 1.7558 -3.1885 3.3735 H 1 noname 0.0316 42 H13 -0.0232 -3.4204 3.9616 H 1 noname 0.0316 43 H14 -2.2528 -2.1191 2.0756 H 1 noname 0.0355 44 H15 1.2829 -3.9070 1.3351 H 1 noname 0.0273 45 H16 0.0765 -4.9458 2.3499 H 1 noname 0.0273 46 H17 -0.1634 -3.4418 0.1424 H 1 noname 0.0312 47 H18 -2.6052 -0.7261 0.1366 H 1 noname 0.0273 48 H19 -1.3590 -1.7856 -0.8062 H 1 noname 0.0273 49 H20 -2.4026 -4.4971 1.8381 H 1 noname 0.0312 50 H21 -4.0378 -2.6059 0.3372 H 1 noname 0.0273 51 H22 -3.5276 -2.4713 -1.4755 H 1 noname 0.0273 52 H23 -0.9283 -5.9930 -0.3377 H 1 noname 0.0270 53 H24 -1.3968 -6.5233 1.4126 H 1 noname 0.0270 54 H25 -4.6679 -5.0623 0.3098 H 1 noname 0.0605 55 H26 -1.6779 -5.4682 -1.7238 H 1 noname 0.0237 56 H27 -2.2129 -3.9455 -2.4743 H 1 noname 0.0237 57 H28 -0.8382 -3.9455 -1.3437 H 1 noname 0.0237 58 H29 -2.7969 -7.0296 -0.9644 H 1 noname 0.0293 59 H30 -3.4740 -7.0274 0.7979 H 1 noname 0.0293 60 H31 -4.5119 -6.3373 -1.8335 H 1 noname 0.2104 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 8 10 1 10 9 11 1 11 10 12 2 12 10 13 1 13 12 14 1 14 13 15 2 15 14 16 2 16 14 17 1 17 15 16 1 18 16 18 1 19 17 19 1 20 18 20 1 21 18 21 1 22 20 19 1 23 20 22 1 24 21 23 1 25 22 24 1 26 22 25 1 27 23 24 1 28 24 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 28 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 6 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 12 38 1 42 13 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 29 60 1 @SUBSTRUCTURE 1 noname 1