56698389 -OEChem-04252403203D 59 62 0 0 0 0 0 0 0999 V2000 -1.2953 -0.2342 0.1389 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -1.8731 0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 -3.3313 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7447 0.8783 0.8112 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0098 -0.6027 1.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7171 2.4089 -0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 -1.0500 -0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 1.2685 0.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 0.6679 -0.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 -1.9008 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 0.0948 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 -2.2135 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -2.5649 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -2.8127 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 -1.0449 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -2.7081 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 -2.1888 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 -2.0994 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 -2.4754 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -1.9561 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 1.3712 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4952 1.6621 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 1.1825 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 -0.9175 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6726 1.5752 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8832 1.7640 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0737 1.2846 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 -0.2723 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 1.4652 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9855 2.3664 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0706 1.3503 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1199 1.6824 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0919 3.1528 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1768 2.1367 1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6875 3.0378 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1762 0.8960 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -3.8476 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5198 -0.5742 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4377 -2.0859 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6719 -0.9522 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 -3.0013 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -2.0797 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 -2.5886 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -1.6917 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 1.8162 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 0.9638 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 -0.1096 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 -1.4236 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3338 1.9893 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6616 1.1456 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9775 0.8128 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5309 2.4660 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7322 0.6765 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4896 3.8545 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6416 2.0483 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5489 3.6499 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5224 0.2093 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5609 0.5581 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5397 1.9018 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 32 1 0 0 0 0 4 36 1 0 0 0 0 5 28 2 0 0 0 0 6 32 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 21 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 52 1 0 0 0 0 31 34 2 0 0 0 0 31 53 1 0 0 0 0 33 35 2 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > 56698389 > 1 > 1 31 44 47 55 30 19 48 35 16 43 51 40 12 6 10 50 23 14 38 42 52 36 41 54 34 27 46 53 5 11 13 45 24 17 15 18 28 49 21 8 25 29 4 33 9 39 32 3 37 22 26 7 20 2 > 51 1 -0.24 10 0.12 11 0.65 12 0.62 13 0.03 14 -0.18 15 0.3 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 0.34 25 0.09 26 -0.15 27 -0.15 28 0.57 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 0.63 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 0.15 4 -0.43 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 -0.42 8 -0.63 9 -0.55 > 9.4 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 7 10 11 12 rings 6 13 16 17 18 19 20 rings 6 21 22 23 25 26 27 rings 6 29 30 31 33 34 35 rings > 36 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0361261500000001 > 142.546 > 45.684 > 10 15 18188212001447863179 10029044 110 18342459240027402312 10055352 69 18201154447027808515 10168742 298 12247671703972480321 10209105 3 9295293828506582757 10280341 67 18342446081086449056 10533779 1 18411975880538358928 10533779 47 16081639003953475104 10930396 42 16805321094192441965 11135609 201 18333730191312945883 11409948 8 18334305275730198643 11421887 21 18201166490675873120 11421887 45 18270385209878529360 11578821 258 18411699889480836052 11607047 141 18042116571883230538 11621639 148 18333739026909863469 11621639 254 18341883079582962133 11973864 47 18339639039830714075 12522641 68 18201720708818753854 12592606 108 10087647001097723200 13627175 4 10880000172839876374 14359421 15 12103854432319355436 14394314 77 18334012835264572884 14617042 71 18411140220792329424 15150948 74 18409450280638438388 15152005 77 10737274763019531608 15320295 198 17845928654279306440 15455200 90 13829588479926136235 15685185 35 18413106173921912711 1577012 14 18409162234693736006 15840311 113 18261396607731108854 16994733 274 18409726301422901498 19302320 297 17894632587326996540 19315958 150 18410294679455491902 2026 5 9079124349687243576 20609170 114 17822861995967668043 20721686 146 18342460379137514254 20982279 24 11887661936421480773 21585482 111 18410011070666005636 21895431 317 8574441915600740072 23576562 1 15984239954852297161 24771293 8 18334292106827803598 2835820 83 9151177554358285188 2851757 41 9511458944162324436 3918712 181 18413105079106406328 406291 66 9151175351113363180 4403749 210 18334300898104366051 44802255 64 17560242547934944814 4516262 110 18409162177930896047 474113 269 9079112258826368867 54039377 194 9439406835013209468 54583773 228 18341893009452157375 5470011 282 12319439005397079138 57303763 39 17775000233821070855 5776283 40 18272368698319897952 5937810 71 18341611542379455766 6201320 82 18271261477663921688 6204607 403 18200038327142009001 6289498 60 18187358844954973056 9980921 7 18334008415589653671 > 700.42 42.42 4.11 1.21 26.92 1.03 -0.08 -55.34 -3.86 4.63 0.47 0.54 -0.17 -0.7 > 1513.381 > 385.8 > 2 5 10 $$$$