59507621 -OEChem-04242413043D 55 59 0 0 0 0 0 0 0999 V2000 2.8920 -3.9295 0.1497 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -0.5844 -2.8564 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 0.6666 -2.1708 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -1.4919 -2.1626 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 4.9723 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 2.3786 0.3139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 0.9513 0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 0.0780 0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 -2.2764 0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 -0.6402 2.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 -1.3459 0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8155 -0.8531 1.0821 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 2.5991 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 3.4266 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 4.0127 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 4.7956 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 1.0751 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -0.3192 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -1.1656 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -0.4554 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -1.4274 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -0.5364 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 -0.5117 1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 -0.6692 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -0.4872 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -2.3765 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4127 -0.7159 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -1.8073 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3877 -0.9064 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -3.1779 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 -1.2786 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 0.3413 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7111 -0.4030 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 1.2169 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5527 0.8448 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 2.4595 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 1.8954 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 3.3175 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 3.3665 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 4.2204 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 4.1379 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 4.9253 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 5.5835 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 -2.4365 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 -3.1661 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 -0.4539 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5760 -0.7362 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -3.7786 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4141 -0.4909 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1776 -0.8811 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 -2.2341 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 0.6527 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6764 -0.6906 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 2.1884 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3952 1.5270 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 30 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 9 26 1 0 0 0 0 9 45 1 0 0 0 0 10 23 1 0 0 0 0 10 27 2 0 0 0 0 11 26 2 0 0 0 0 11 28 1 0 0 0 0 12 27 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 48 1 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 32 34 2 0 0 0 0 32 52 1 0 0 0 0 33 35 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 M END > 59507621 > 1 > 1 82 17 76 40 48 49 56 33 43 61 51 55 75 28 71 16 69 60 35 74 37 68 70 25 79 26 41 47 57 54 13 20 63 44 81 80 30 29 12 23 39 22 72 42 52 65 19 58 77 62 5 64 36 67 78 45 50 66 9 83 18 14 53 10 27 32 38 59 8 24 11 15 3 4 21 34 31 6 46 73 7 2 > 46 1 -0.08 10 -0.62 11 -0.57 12 -0.9 13 0.37 14 0.37 15 0.28 16 0.28 17 0.72 18 0.31 19 0.41 2 -0.34 21 -0.15 22 -0.14 23 0.16 24 -0.15 25 1.16 26 0.46 27 0.41 28 0.17 29 0.05 3 -0.34 30 -0.11 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.34 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.56 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.84 7 -0.62 8 -0.62 9 -0.58 > 7.2 > 11 1 12 donor 1 5 acceptor 1 9 donor 3 10 12 27 cation 3 9 11 26 cation 4 6 7 8 17 cation 5 1 11 26 28 30 rings 6 10 20 22 23 24 27 rings 6 29 31 32 33 34 35 rings 6 5 6 13 14 15 16 rings 6 7 8 17 18 19 21 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 038C03A500000001 > 111.7352 > 55.823 > 10 15 17458630042724250698 10670039 82 18264786385300119198 11101153 10 18338518539319968266 11146851 88 18187082893479719800 11513181 2 18055916486061201710 11621639 179 18044914807258341893 12166972 35 17749114383342044206 12516196 113 18410296891110389635 12788726 201 17616231604165782257 13383668 251 18265606775034229891 13690498 29 17768828467836007902 13911987 19 18335127683545479031 14068700 675 17989205975328946792 14394314 77 18339652139539579976 14840074 17 18131632270367856407 14849402 71 18338527434097265225 14856354 85 16128654158926080575 15276724 80 18194683653299456709 15328829 1 17704082806426208459 15419008 47 17894910737223332541 15439362 3 18051130590638838128 15483637 11 18121220870928065056 15538507 32 18340209717490947548 15775530 1 17392779350095246363 15890870 6 18261964041988576486 15927050 60 17691977381236828804 16992787 43 18338521936386398420 17492 89 18049445847167988954 1813 80 18201450121060976015 19611394 137 18115325491111162650 21049683 271 18261118512276500925 21344244 246 18053084409614807087 21814621 53 15719666546588264178 22311459 1 18411142454401826106 23522609 53 17631471019625477186 23559900 14 18266455584471888809 24771293 8 18201167593437210152 24771750 20 17900556871039256628 4353968 344 18270114592979218774 463206 1 18339080509831052670 6004065 56 18337116764441065579 6036956 94 18116164440511996644 6371009 1 18408594852523482120 9961470 85 17910388726386867680 > 661.58 18.52 4.86 1.43 6.58 6.51 -0.8 -8.26 0.77 4.24 0.47 -3.18 -0.34 -0.19 > 1447.385 > 362.1 > 2 5 10 $$$$