@MOLECULE DB04673 64 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.8099 -0.5315 6.0722 Cl 1 noname -0.0834 2 C1 0.5621 -0.1623 4.4448 C.2 1 noname -0.0049 3 C2 0.7702 1.1776 3.9938 C.2 1 noname -0.0047 4 C3 0.1480 -1.1997 3.5472 C.2 1 noname -0.0165 5 C4 0.5431 1.4168 2.6134 C.2 1 noname -0.0066 6 C5 -0.0753 -0.9463 2.1607 C.2 1 noname -0.0287 7 C6 0.1369 0.3960 1.7244 C.2 1 noname -0.0495 8 C7 0.6566 2.6036 1.9030 C.2 1 noname 0.0320 9 N1 0.0047 0.9169 0.5028 N.3 1 noname 0.0081 10 C8 0.3075 2.2298 0.6103 C.2 1 noname -0.0213 11 S1 0.2368 3.3447 -0.7509 S 1 noname -0.1115 12 O1 -0.7300 4.5819 -0.4238 O.2 1 noname -0.1923 13 O2 1.7064 3.9012 -1.0823 O.2 1 noname -0.1923 14 N2 -0.4255 2.3972 -2.0770 N.3 1 noname 0.0145 15 C9 0.0856 2.8439 -3.4080 C.3 1 noname 0.0327 16 C10 -1.8856 2.1513 -1.8236 C.3 1 noname 0.0299 17 C11 -0.9456 2.7021 -4.5439 C.3 1 noname 0.0319 18 C12 -2.8162 3.0390 -2.6842 C.3 1 noname 0.0208 19 N3 -2.2636 3.2655 -4.0571 N.3 1 noname -0.0448 20 C13 -0.9336 1.2781 -5.1432 C.3 1 noname -0.0334 21 C14 -3.2727 3.7533 -5.0336 C.2 1 noname 0.0731 22 C15 -1.9713 1.1876 -6.2639 C.3 1 noname -0.0455 23 O3 -4.4868 3.4906 -4.8946 O.2 1 noname -0.2725 24 C16 -2.7859 4.5678 -6.1859 C.2 1 noname 0.0982 25 C17 -1.9594 -0.2225 -6.8574 C.3 1 noname -0.0627 26 C18 -1.6320 2.2036 -7.3564 C.3 1 noname -0.0627 27 N4 -3.6813 5.0269 -7.0987 N.2 1 noname -0.1837 28 N5 -1.4631 4.8065 -6.3395 N.2 1 noname -0.1837 29 C19 -3.2569 5.7015 -8.1910 C.2 1 noname 0.0358 30 C20 -0.9868 5.4633 -7.4116 C.2 1 noname 0.0358 31 C21 -1.8746 5.9390 -8.4060 C.2 1 noname 0.0319 32 C22 -1.3919 6.6376 -9.5785 C.2 1 noname -0.0177 33 C23 0.0376 6.8547 -9.7475 C.2 1 noname -0.0062 34 C24 -2.3443 7.1116 -10.5728 C.2 1 noname -0.0062 35 C25 0.4833 7.5400 -10.9030 C.2 1 noname 0.0030 36 C26 -1.8476 7.7916 -11.7111 C.2 1 noname 0.0030 37 N6 -0.4827 7.9549 -11.7926 N.2 1 noname -0.2474 38 H1 1.0853 1.9750 4.6669 H 1 noname 0.0645 39 H2 -0.0014 -2.2095 3.9295 H 1 noname 0.0638 40 H3 -0.3897 -1.7327 1.4745 H 1 noname 0.0643 41 H4 0.9483 3.5876 2.2702 H 1 noname 0.0660 42 H5 -0.2686 0.4191 -0.3325 H 1 noname 0.1537 43 H6 0.2798 3.9108 -3.2984 H 1 noname 0.0461 44 H7 0.9028 2.1628 -3.6457 H 1 noname 0.0461 45 H8 -2.0638 1.1223 -2.1358 H 1 noname 0.0458 46 H9 -2.0520 2.4427 -0.7865 H 1 noname 0.0458 47 H10 -0.7116 3.3139 -5.4151 H 1 noname 0.0486 48 H11 -3.7409 2.4801 -2.8284 H 1 noname 0.0449 49 H12 -2.8410 4.0211 -2.2120 H 1 noname 0.0449 50 H13 0.0416 1.1378 -5.6095 H 1 noname 0.0286 51 H14 -1.2643 0.5996 -4.3568 H 1 noname 0.0286 52 H15 -2.9608 1.4040 -5.8611 H 1 noname 0.0297 53 H16 -1.9533 -0.9560 -6.0511 H 1 noname 0.0233 54 H17 -2.8482 -0.3656 -7.4719 H 1 noname 0.0233 55 H18 -1.0683 -0.3506 -7.4719 H 1 noname 0.0233 56 H19 -1.3490 1.6765 -8.2675 H 1 noname 0.0233 57 H20 -2.5026 2.8291 -7.5539 H 1 noname 0.0233 58 H21 -0.8027 2.8291 -7.0260 H 1 noname 0.0233 59 H22 -4.0188 6.0490 -8.8888 H 1 noname 0.0847 60 H23 0.0920 5.6065 -7.4732 H 1 noname 0.0847 61 H24 0.7672 6.5076 -9.0160 H 1 noname 0.0645 62 H25 -3.4182 6.9589 -10.4661 H 1 noname 0.0645 63 H26 1.5359 7.7416 -11.1013 H 1 noname 0.0839 64 H27 -2.4949 8.1768 -12.4989 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 2 15 11 14 1 16 14 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 19 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 22 25 1 28 22 26 1 29 24 27 2 30 24 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 3 38 1 43 4 39 1 44 6 40 1 45 8 41 1 46 9 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 18 48 1 53 18 49 1 54 20 50 1 55 20 51 1 56 22 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 26 58 1 63 29 59 1 64 30 60 1 65 33 61 1 66 34 62 1 67 35 63 1 68 36 64 1 @SUBSTRUCTURE 1 noname 1