60187870 -OEChem-04242418173D 62 66 0 1 0 0 0 0 0999 V2000 -3.0614 -3.3081 2.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 0.9878 2.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -2.6048 -3.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -1.6281 1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 -2.2690 -0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -1.2360 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 1.8950 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -2.6715 0.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0016 -1.6455 1.3252 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2363 -0.4800 0.3317 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3398 -0.8177 -0.8715 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3306 -2.4787 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 -0.4461 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3322 -2.2453 1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 0.8632 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 -3.0520 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 0.6199 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 3.2855 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 -0.9433 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 3.9163 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 4.1280 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 0.2761 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 0.9818 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 4.2686 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 4.4459 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -4.5382 -1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1713 0.6513 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 -0.2708 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.8115 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 0.6543 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 1.8498 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -3.7094 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 -1.3601 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -0.4854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -0.4154 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -2.5148 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -3.3011 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 -2.6369 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 -1.4945 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 1.2467 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 3.3581 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 1.6740 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 3.2632 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 4.8376 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 5.0651 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 3.6301 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 1.8645 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 5.1705 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 3.4536 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 3.7559 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 5.4604 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -4.7865 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -4.8757 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 -5.0597 -2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 -3.6728 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 -1.0726 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 -0.7157 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 2.6226 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 0.9954 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.1482 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 2.7826 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3645 1.7369 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 55 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 60187870 > 1 > 1 6 2 7 5 4 8 3 > 30 1 -0.68 10 0.06 11 0.44 12 0.3 13 -0.03 14 0.28 15 0.57 16 0.57 17 -0.15 18 0.3 19 0.62 2 -0.57 22 0.01 23 -0.15 26 0.06 27 -0.14 28 0.14 29 -0.29 3 -0.57 31 0.14 4 -0.57 40 0.15 42 0.37 47 0.15 5 -0.66 55 0.4 58 0.15 6 -0.47 7 -0.73 8 0.3 > 8.4 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 18 20 21 24 25 rings 5 27 28 29 30 31 rings 6 6 13 17 19 22 23 rings 8 5 6 8 9 10 11 12 13 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 039664DE00000001 > 83.4952 > 50.754 > 10006869 2 18335696110045997739 10074138 170 18188223060666865305 10930396 42 18124573526134816440 11045515 52 17910659183674483974 11115154 58 17979607325303358383 11297750 10 17548465490059038547 11421498 54 18053066616462131703 11763715 3 17979077407705435598 12107183 9 18044927971268955672 12160290 23 18197523837641357189 12788726 201 18264749082543931663 13140716 1 18046073927829271936 13965767 371 17837254469060273457 14142880 1 18261106365913555733 14178342 30 18113909255767274058 15131766 46 15721391839631274524 15684973 49 18123437602297148202 20600515 1 17557729115633998447 21033648 29 18201147764043469560 21304303 282 18126252351382850142 21716022 299 15544858856448055519 21860390 5 17044004997720357125 21927370 108 17906738360081912458 23522609 53 17458927968106181156 24893989 43 15328340561875986645 25019877 29 16987741124228470983 3117164 225 18044082463885752338 3380486 145 18196373847474045447 3493558 16 17603585270747406655 376196 1 18049156666481521577 5080951 261 16988263366339442302 508180 173 17903887270875927687 5104073 3 18187916280370340544 59444896 2 17614516460405124759 9896288 288 18335430062386151066 9981440 41 18270678649931272417 > 599.55 9.52 6.32 1.97 19.88 2.49 -0.33 8.04 2 -10.36 -1.85 -2.06 -1.96 0.92 > 1300.849 > 326.1 > 2 5 10 $$$$