4257
  -OEChem-03262313293D

 69 74  0     1  0  0  0  0  0999 V2000
   -0.5064   -4.4800    1.9375 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    3.3418   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264   -0.0181    0.2129 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.3466    1.8260   -0.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.3657    0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.0411    0.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.9030    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    0.4074   -0.7016 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5070    1.0444    1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    0.5362   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -1.4566    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    2.2024   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188   -0.1316   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    1.8685    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.4136   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -2.1405    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.6612   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    2.1318    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    2.0504    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    0.6322    1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -1.2628    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831    0.5108    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -1.5964   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541    0.2576   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -0.6551   -2.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.5639   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -2.1843    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638    1.3353    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -2.8094   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0486    0.7940   -1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -3.3876    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0315    1.8717    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -3.7001   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791    1.5958   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    0.0797   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.5055    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    0.0505    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272   -0.5068   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747    0.6193   -2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -1.8009   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   -1.7600    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.2737    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    0.1803   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    1.7851    2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    2.9284    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    2.4440   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    1.0319   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    2.4780   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -3.2271    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -1.9346    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6649   -2.0558    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -2.0651   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    3.1890   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.7842   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    2.5495    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    2.6694    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    0.6276    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062    0.1174    1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -1.0378   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.3231   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668   -1.5655   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750   -0.1089   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.9767    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    1.5631    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -3.0671   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742    0.5877   -2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5107    2.4899    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -4.6306   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6682    1.9979   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 48  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 16  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  2  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 31  2  0  0  0  0
 27 63  1  0  0  0  0
 28 32  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  2  0  0  0  0
 29 65  1  0  0  0  0
 30 34  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4257

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
84
71
94
83
67
89
38
87
59
63
39
77
101
22
62
80
25
75
53
91
98
21
60
49
23
56
41
100
44
18
8
79
16
64
78
85
33
15
55
86
40
88
73
34
43
17
81
99
66
24
61
36
96
76
69
58
14
45
93
29
2
4
27
57
92
42
50
65
30
72
46
32
48
51
70
90
97
74
11
82
37
7
28
35
26
12
6
54
47
20
31
9
95
10
68
3
52
19
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
11 0.27
12 0.57
14 0.27
15 0.27
18 0.27
2 -0.57
20 0.37
21 0.1
22 0.1
23 -0.14
24 -0.14
25 0.14
26 0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
31 0.18
32 -0.15
33 -0.15
34 -0.15
4 -0.73
48 0.37
5 -0.81
6 -0.57
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 0.33
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 cation
1 4 donor
1 5 cation
1 6 cation
5 3 4 7 8 12 rings
6 21 23 27 29 31 33 rings
6 22 24 28 30 32 34 rings
6 3 8 11 13 16 17 rings
6 5 7 9 10 14 15 rings
7 6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000010A100000001

> <PUBCHEM_MMFF94_ENERGY>
100.1005

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.936

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 14707212132376024970
12633257 1 17203343237836340424
12788726 201 17846508001690363721
14068700 675 17704065188228273913
14117953 113 18271528581083480604
14394314 77 18271526416177798960
14840074 17 18261392208892897319
14856354 85 14923948976296499489
15001296 14 18335415781778049578
15183329 4 18410289190218028085
15274700 21 17459486591867369787
15320295 40 14189288198199198390
15361156 5 18342186596004326908
15420108 30 17269488530488054017
15849732 13 18113623378375602277
16112460 7 18411982438462393936
16628084 112 18265613173875968024
17857418 61 18272650139163547152
20511986 3 18201990041041144260
208703 8 17171508880769152570
23559900 14 18059003007698638336
23569917 315 18413394237563974959
249057 3 18408327687908777684
3383291 50 18273495701901914063
3633792 109 18337950095787331893
4015057 19 17631446937833902185
404807 14 15189417026665411471
4058900 60 18261674749786369241
4073 2 18267864076833370608
4173938 77 18113341924510167068
463206 1 18409171039191563616
504579 68 18339374028376492964
5085150 59 17704067361344146838
5265222 85 18335421253250250484
57816373 69 17916025651961258990
58260988 521 18041860475582746643
59755656 520 18409164424741714663
6138700 20 18343019952624277723
7226269 152 18060701671907111881

> <PUBCHEM_SHAPE_MULTIPOLES>
675.78
15.67
4.15
1.71
9.73
4.15
0.12
-5.35
2.13
0.33
-1.29
-1.72
0.58
-1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1456.375

> <PUBCHEM_SHAPE_VOLUME>
370.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$