67398012 -OEChem-04192411243D 57 60 0 1 0 0 0 0 0999 V2000 -0.4260 -0.6969 -1.9973 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -0.1227 -1.6049 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 0.6326 1.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 -1.4620 -0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 1.2357 -1.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -1.5255 0.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 2.2882 2.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 -1.7708 1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 2.9042 -0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 0.2343 0.8175 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 0.3695 0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0441 -1.1304 0.2400 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8125 1.2949 -0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7650 -1.6087 -0.4587 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5045 1.0019 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -2.4516 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 1.6225 2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 -1.7622 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 2.1007 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -2.0640 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 -3.8045 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 1.7874 3.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 -2.0886 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 1.9269 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 -0.6678 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -3.0293 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -4.7700 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 -4.3824 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 1.4722 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 1.4670 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 2.6437 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 2.6785 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 3.8290 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 3.8484 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 0.5786 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -1.6817 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 2.3244 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 -2.6417 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 1.6714 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 1.1712 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -4.1261 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.8564 4.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 2.5789 4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 2.0716 2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7468 -1.1846 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 -2.4931 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0971 -2.8486 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2322 0.8661 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9298 2.4151 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 2.3815 -3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -2.7538 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -5.8232 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -5.1341 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 2.6360 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 2.7052 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 4.7471 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 4.7797 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 25 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 67398012 > 1 > 1 7 34 36 56 54 57 20 52 10 25 60 15 64 74 67 38 53 48 41 30 73 46 58 13 49 55 12 42 70 71 39 31 14 8 62 72 66 44 32 28 40 22 17 29 51 69 21 50 47 24 23 45 6 18 3 37 16 65 27 26 5 11 75 59 61 19 33 2 43 4 63 9 35 68 > 42 1 -0.46 10 -0.57 11 0.28 12 0.28 13 0.28 14 0.51 15 0.23 16 0.08 17 0.66 18 0.66 19 0.66 2 -0.08 20 0.05 21 -0.15 22 0.06 23 0.06 24 0.06 25 0.33 26 -0.15 27 -0.15 28 -0.15 29 0.04 3 -0.43 30 0.23 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.43 41 0.15 5 -0.43 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 7 -0.57 8 -0.57 9 -0.57 > 10.2 > 9 1 10 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 10 25 29 30 rings 6 1 11 12 13 14 15 rings 6 16 20 21 26 27 28 rings 6 29 30 31 32 33 34 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0404697C00000001 > 81.2671 > 45.747 > 10165383 225 18192449669431731772 10258939 38 17749952297228531227 10439779 11 18122047720730481800 11578080 2 18336838519997296209 12107698 1 17774459260228385316 12156800 1 15595214749812747760 12166972 35 17983560919285445797 13583140 156 18338515244584427431 14068700 686 18261394520012596975 14468879 13 17968095351949059521 14787075 74 17985268718636527639 15082195 135 18337373968968932791 15439362 3 18192418684953258933 19319366 153 18200026399442515614 19930381 70 18335416889320663620 20600515 1 17186188867778653310 20775438 99 17757506916815916687 21133410 127 17822005381314488156 21133410 90 16623170302429582624 21315764 21 18264486187543684712 22907989 373 17846226548573610881 23559900 14 18265038142369940911 3493558 16 18336256848039033933 350125 39 18335703892695776614 4015057 19 18120081793876331679 469060 322 17178012891130518418 6086070 43 18339364037470062126 7808743 9 17758680340768166108 > 661.34 9.98 5.88 2.23 6.28 3.54 1.34 -3.83 -3.64 -6.06 0.47 1.5 -2.13 0.09 > 1396.321 > 371.3 > 2 5 10 $$$$