@MOLECULE 100636 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4677 -0.9221 -5.6427 Cl 1 noname -0.0805 2 C1 -0.0032 -0.5209 -4.9206 C.2 1 noname 0.0058 3 C2 -0.4819 -1.2687 -3.8064 C.2 1 noname -0.0078 4 C3 -0.7731 0.5667 -5.4208 C.2 1 noname -0.0205 5 C4 -1.7455 -0.9908 -3.1852 C.2 1 noname 0.0082 6 C5 -2.0039 0.9553 -4.8247 C.2 1 noname -0.0076 7 N1 -2.2933 -1.7842 -2.1473 N.3 1 noname 0.0627 8 C6 -2.4598 0.1753 -3.7142 C.2 1 noname -0.0077 9 C7 -1.7217 -2.9773 -1.5840 C.2 1 noname -0.0433 10 C8 -3.5051 -1.3719 -1.6275 C.2 1 noname -0.0260 11 C9 -3.6650 0.5466 -3.1165 C.2 1 noname 0.0723 12 C10 -1.7157 -3.2745 -0.1563 C.2 1 noname -0.0523 13 C11 -1.0528 -3.9357 -2.4394 C.2 1 noname -0.0523 14 C12 -4.1752 -0.2216 -2.0696 C.2 1 noname 0.0370 15 O1 -4.2816 1.5581 -3.5155 O.2 1 noname -0.2968 16 C13 -1.0102 -4.4026 0.3804 C.2 1 noname -0.0602 17 C14 -0.3196 -5.0605 -1.9467 C.2 1 noname -0.0602 18 C15 -5.3912 0.1970 -1.3778 C.3 1 noname 0.0329 19 C16 -0.3022 -5.2505 -0.5309 C.2 1 noname -0.0654 20 N2 -4.9523 1.0674 -0.2933 N.3 1 noname -0.0697 21 C17 -6.1639 1.6708 0.2043 C.2 1 noname -0.0383 22 O2 -7.3115 1.5532 -0.2771 O.2 1 noname -0.2931 23 N3 -5.7829 2.4498 1.3869 N.3 1 noname -0.0706 24 C18 -6.9795 2.8879 2.1292 C.3 1 noname 0.0178 25 C19 -6.5614 4.0691 3.0599 C.3 1 noname -0.0230 26 C20 -7.7025 1.6880 2.8235 C.3 1 noname -0.0230 27 C21 -7.1606 4.0342 4.5186 C.3 1 noname 0.0180 28 C22 -7.1924 1.4296 4.2753 C.3 1 noname 0.0180 29 N4 -7.2756 2.6635 5.1266 N.3 1 noname 0.0080 30 S1 -6.1700 2.5255 6.4527 S 1 noname -0.1153 31 O3 -5.1015 3.7005 6.3763 O.2 1 noname -0.1975 32 O4 -5.4229 1.1240 6.3763 O.2 1 noname -0.1975 33 C23 -7.0411 2.6342 7.9434 C.2 1 noname 0.0193 34 C24 -6.3618 2.5495 9.1531 C.2 1 noname 0.0121 35 C25 -8.4204 2.8063 7.9314 C.2 1 noname 0.0121 36 C26 -7.0617 2.6368 10.3508 C.2 1 noname -0.0363 37 C27 -9.1203 2.8936 9.1291 C.2 1 noname -0.0363 38 C28 -8.4410 2.8089 10.3389 C.2 1 noname -0.0306 39 H1 0.1369 -2.0774 -3.4177 H 1 noname 0.0644 40 H2 -0.4090 1.1191 -6.2871 H 1 noname 0.0638 41 H3 -2.5695 1.8082 -5.2001 H 1 noname 0.0631 42 H4 -3.9496 -1.9777 -0.8379 H 1 noname 0.0634 43 H5 -2.2585 -2.6300 0.5351 H 1 noname 0.0629 44 H6 -1.1044 -3.8025 -3.5200 H 1 noname 0.0629 45 H7 -1.0121 -4.6097 1.4506 H 1 noname 0.0622 46 H8 0.2020 -5.7414 -2.6193 H 1 noname 0.0622 47 H9 -5.9720 0.8047 -2.0718 H 1 noname 0.0485 48 H10 -5.8355 -0.6904 -0.9271 H 1 noname 0.0485 49 H11 0.2779 -6.0804 -0.1274 H 1 noname 0.0622 50 H12 -4.0115 1.2196 0.0413 H 1 noname 0.1327 51 H13 -4.8305 2.6556 1.6528 H 1 noname 0.1326 52 H14 -7.7073 3.2608 1.4086 H 1 noname 0.0470 53 H15 -5.4829 3.9691 3.1826 H 1 noname 0.0296 54 H16 -6.9763 4.9623 2.5929 H 1 noname 0.0296 55 H17 -8.7481 1.9805 2.9200 H 1 noname 0.0296 56 H18 -7.4354 0.8011 2.2489 H 1 noname 0.0296 57 H19 -6.4512 4.5601 5.1575 H 1 noname 0.0445 58 H20 -8.1888 4.3874 4.4395 H 1 noname 0.0445 59 H21 -7.8775 0.7142 4.7303 H 1 noname 0.0445 60 H22 -6.1302 1.1962 4.2022 H 1 noname 0.0445 61 H23 -5.2802 2.4145 9.1625 H 1 noname 0.0639 62 H24 -8.9531 2.8727 6.9828 H 1 noname 0.0639 63 H25 -6.5290 2.5703 11.2995 H 1 noname 0.0623 64 H26 -10.2019 3.0285 9.1198 H 1 noname 0.0623 65 H27 -8.9898 2.8773 11.2781 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 14 1 17 12 16 1 18 13 17 2 19 14 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 29 30 1 34 30 31 2 35 30 32 2 36 30 33 1 37 33 34 2 38 33 35 1 39 34 36 1 40 35 37 2 41 36 38 2 42 37 38 1 43 3 39 1 44 4 40 1 45 6 41 1 46 10 42 1 47 12 43 1 48 13 44 1 49 16 45 1 50 17 46 1 51 18 47 1 52 18 48 1 53 19 49 1 54 20 50 1 55 23 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 34 61 1 66 35 62 1 67 36 63 1 68 37 64 1 69 38 65 1 @SUBSTRUCTURE 1 noname 1