7336386 -OEChem-03282411483D 50 53 0 0 0 0 0 0 0999 V2000 -4.2945 1.2573 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 -1.4370 0.9951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 0.4854 -1.7091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 -0.6847 1.1080 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6700 0.0859 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.0556 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -1.2749 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 1.8012 -1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 0.6318 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -1.6439 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 1.7779 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.9207 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2689 2.4306 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 -2.2823 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 1.5699 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -2.9931 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 3.3612 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -3.6267 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 2.9316 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -3.9808 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 1.4912 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 -0.4215 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 0.6988 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -1.2137 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 -0.6537 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 1.8095 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -2.0962 2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 2.4202 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0412 2.2506 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -0.1689 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 2.8021 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3381 1.4117 -3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2272 -0.9719 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 2.9443 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -2.0690 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 1.2463 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 -3.2809 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 4.4217 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -4.3989 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 3.6581 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -5.0278 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 2.5440 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -0.8674 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -2.2659 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 1.0376 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 2.6259 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9669 2.2086 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 -2.6763 2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 -1.3663 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 -2.7798 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M CHG 1 4 1 M END > 7336386 > 0.8 > 2 17 15 27 1 5 23 9 7 20 26 24 11 8 12 22 13 10 18 3 16 25 21 6 4 19 14 > 38 1 -0.36 10 0.36 11 0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.87 30 0.4 33 0.46 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.1 8 0.37 9 0.36 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 4 donor 6 12 21 22 23 24 25 rings 6 4 5 6 7 9 10 rings 6 6 9 13 15 17 19 rings 6 7 10 14 16 18 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 006FF1C200000002 > 138.3241 > 50.809 > 10675989 125 15740749390547487860 12363563 72 16443342109152200805 12553582 1 17910386195991253614 12633257 1 18199464368479765575 12788726 201 16538745281416399366 12892183 10 18340778113029740433 13533116 47 18338804416796380309 13583140 156 18201995551895940585 14178342 30 18263651821684708351 14341114 328 17774161360890721257 14363568 33 18340486678077046926 14790565 3 18337663214064078132 14955137 171 18270404867811162350 17809404 112 17313365834695026159 17974551 9 18056483842097089537 19591789 44 18265593495285325380 19611394 137 17830713376521284666 1979834 28 18189914178269815387 20626108 58 12179832910143212508 20739085 24 18334857242693199140 21756936 100 17559101306446773528 21859007 373 17606110685859277901 21864079 5 17917712409280600805 23559900 14 18188506704527700239 23572383 38 18040989696496214195 3117164 225 18196096534647672625 3737641 26 18195247716066093758 392239 28 17911799390396970793 4017518 198 8996742310962586160 44802255 64 10659818644520589530 469060 322 17902770183772308775 49207404 50 18335129934287053124 563151 40 17827357997792778648 5969126 39 8645397850832822576 6287921 2 18411142467033689374 633830 44 17917706942025097420 6371380 46 17757264878176422789 7097593 13 18270961224319591837 > 533.95 9.87 4.46 1.93 9.51 2.5 -0.14 -2.75 6.7 -4.73 0.49 1.31 -0.44 1.09 > 1179.222 > 287 > 2 5 10 $$$$