60194031 -OEChem-05132415343D 62 67 0 1 0 0 0 0 0999 V2000 3.3479 2.6226 2.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -1.9410 -2.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 3.1581 0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -5.3721 0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 1.8297 0.2987 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 1.0571 -0.7594 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -2.4907 -0.4447 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8672 0.8474 -0.4563 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 0.9299 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 1.4029 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 1.5991 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 1.5775 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.6134 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -1.1385 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 -0.3993 -0.9430 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5468 2.4000 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 2.3027 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -1.6601 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7959 3.1198 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 3.4695 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 3.6440 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -2.8364 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 -0.6923 -2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7788 1.9532 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -1.7576 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -4.0963 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -3.0119 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -4.1629 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0312 1.4275 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 1.5407 1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5002 1.0253 2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 0.3579 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -6.5135 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3861 0.4209 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 2.2411 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 0.6354 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 0.9525 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 2.5310 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 2.6699 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 1.3155 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 -0.7284 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 1.4071 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 2.4722 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 3.9136 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 4.3603 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 3.1182 -2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 -3.1420 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4084 4.6659 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 2.9831 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 -0.7305 -3.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 0.0668 -2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -0.8773 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 -4.9529 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 -3.0789 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -2.1058 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 2.0118 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7459 1.0937 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6814 -0.1040 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -7.3874 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -6.6720 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -6.4631 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 0.0119 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 24 2 0 0 0 0 4 28 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 29 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 23 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 34 2 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 60194031 > 1 > 1 5 38 22 6 26 19 15 23 31 7 13 12 33 25 35 16 30 37 17 34 36 21 3 24 27 8 40 2 29 11 14 28 32 41 10 9 20 39 4 18 > 39 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 16 0.05 17 0.58 2 -0.68 22 -0.15 23 0.28 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.4 3 -0.57 30 -0.15 31 -0.15 32 0.16 33 0.28 34 -0.15 4 -0.36 47 0.27 5 -0.51 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 6 -0.66 62 0.15 7 0.03 8 -0.62 9 0.16 > 8 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 acceptor 4 16 19 20 21 rings 4 5 9 10 11 rings 5 7 13 14 18 22 rings 6 18 22 25 26 27 28 rings 6 6 9 12 13 14 15 rings 6 8 29 30 31 32 34 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CEF00000001 > 99.0563 > 71.235 > 10006869 2 18129946668378879433 10010297 198 18338521841949820101 10165383 225 18340494464241220920 107951 10 18269563904497765372 11136131 41 18334008393624921210 11297750 10 17608372333531410013 11445158 3 18196362633050360815 12597179 24 18260838140884378672 12788726 201 17327191342672798190 13140716 1 18410005567821317254 13540713 4 17968937454066736829 13540713 5 18130209502922732231 14028597 1 17917435285359463168 14400156 96 18336554837682150165 14444916 359 18336837459240230740 14790565 3 18337674225779846380 14955137 171 17981048509367507479 15927050 60 18341334491092966174 16090146 7 18046620389250088286 18785283 64 18335420119599839136 19319366 153 18413111675305786836 19611394 137 17970636190773288306 20505436 4 18059582420698807871 21365058 27 18264784310050550096 21796203 349 17908449972941797971 23559900 14 17751371586446321917 249999 5 18410578344543263224 25147074 1 18130776876533939911 283562 15 17982154919197726295 3178227 256 18337398141324247938 3411729 13 18340778073784476897 38570 142 18201173125286930964 4403749 210 18047192135613763689 5252454 2 18201997746313103049 563151 40 18269847573801635838 59755656 520 18270684289028672996 6058803 2 18201145552250875759 6673363 416 17617953431419338310 6679774 75 18187638112418663130 6691757 9 18049696785153955296 6703917 75 18194143999386266472 > 656.3 12.21 7.16 1.66 7.33 13.04 -0.11 -13.78 3.63 -12.78 1.74 1.67 -0.44 -2.26 > 1447.507 > 354.4 > 2 5 10 $$$$