6436140 -OEChem-05082406443D 51 54 0 1 0 0 0 0 0999 V2000 -2.6097 -0.6881 0.9979 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 -2.5617 -1.4199 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 3.1476 -1.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 3.0864 -0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 1.3377 1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 1.3252 -2.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 2.1519 1.9389 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1528 0.3230 3.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0429 -2.2540 -1.6471 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6442 -1.2800 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 1.5307 -0.1492 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7344 1.0566 -0.3622 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 0.9066 2.0042 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7748 -1.5669 -0.6319 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5246 1.1162 0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6916 1.8509 0.2849 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6091 2.3758 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 1.0798 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 -0.8788 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 -0.0143 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 0.8655 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 1.8143 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -0.5192 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9195 0.0213 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 0.2845 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7725 -1.4216 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -0.1798 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0209 -2.0048 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 0.1268 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -0.9462 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7638 -3.4062 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 -0.3331 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 -1.4060 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 -3.8406 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4465 -1.0994 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 1.5759 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1118 2.6640 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5414 0.6078 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -1.9418 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 -0.6452 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5049 -1.5976 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7029 0.1884 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9502 0.3521 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 1.3605 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 3.6148 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3722 -1.4583 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -1.1924 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 -0.0828 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8916 -4.0623 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 -1.9992 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 -4.8478 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 26 1 0 0 0 0 2 34 1 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 38 1 0 0 0 0 13 29 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 47 1 0 0 0 0 31 34 2 0 0 0 0 31 49 1 0 0 0 0 32 35 2 0 0 0 0 32 48 1 0 0 0 0 33 35 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 M CHG 4 7 -1 9 -1 13 1 14 1 M END > 6436140 > 1 > 3 28 54 24 17 64 38 5 61 32 4 11 58 59 9 37 56 43 2 74 29 76 69 57 73 49 33 13 44 48 31 23 72 79 46 12 53 6 30 50 20 77 60 16 26 21 15 1 18 52 14 45 39 34 7 68 22 75 55 65 41 51 19 36 71 70 66 8 62 40 10 25 35 47 78 42 67 63 27 > 45 1 -0.45 10 -0.52 11 -0.39 12 -0.65 13 0.91 14 0.91 15 0.44 16 0.28 17 0.58 18 0.12 19 0.37 2 -0.08 20 -0.14 21 0.57 22 0.71 23 -0.15 24 0.24 25 -0.18 26 -0.14 27 0.03 28 -0.15 29 0.13 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.11 35 0.13 38 0.37 4 -0.65 41 0.15 44 0.15 45 0.5 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.52 8 -0.52 9 -0.52 > 9.6 > 16 1 10 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 acceptor 1 9 anion 3 4 6 22 anion 4 11 15 16 17 rings 5 2 26 28 31 34 rings 6 1 11 15 18 19 20 rings 6 27 29 30 32 33 35 rings > 35 > 2 > 0 > 1 > 0 > 0 > 1 > 2 > 0062352C00000003 > 110.0807 > 81.683 > 10391435 84 18340194285361567131 10554248 39 15213291993944297091 11135609 99 18342460373866925439 12106331 60 17821732724052093865 12236239 1 16298961840759572540 13383665 225 18191030208805944612 13782708 43 18343580733102542467 14068700 675 18259706700997881229 14279260 333 18260266344085272147 14294032 229 17750511768069104333 15183329 4 16225761939354318779 15461852 350 18335427846420396542 16992779 147 16342279467345987240 16994733 274 9367348128214969878 17686467 74 18335700585359871064 18608769 82 18412545392673930670 19611394 137 17703791427455639953 20028762 73 18335701671833811075 23569914 2 12471445586337358383 2747138 104 18342171172207522000 3383291 50 18261674887162974595 3633792 109 14418131760632180752 397830 11 18130499833763310889 4169191 19 13767923499173141783 44802255 64 12973609950028456401 4625314 4 18411698768641642717 49967989 163 17604441802727064315 504579 68 16805325491943677290 54039377 194 18187937214046540315 6328613 192 9367078757131059255 999808 66 17989488515689369455 > 661.1 24.23 3.41 1.79 11.98 0.67 -0.37 21.26 0.18 -5.52 1 1.68 -0.36 2.07 > 1410.783 > 368.7 > 2 5 10 $$$$