25793428
  -OEChem-04262400443D

 40 42  0     0  0  0  0  0  0999 V2000
   -4.5935    3.6857    0.0896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -0.3693   -2.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.8522    0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -2.1846    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -0.9032    0.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    0.5660    0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -0.4449    1.5307 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185    0.6391   -1.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -0.8566    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    0.9333   -1.1560 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    0.0284    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    0.0870   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -1.4495    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.4028   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053    0.7632    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000   -0.8922    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -0.3309    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.1442    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2975   -0.2816    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -0.8226    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    1.2500    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593   -0.1070    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    1.9656    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379    1.2871    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -2.8682   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -2.0831   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -2.0498    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6054    1.7698    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991    0.7280    2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.3093    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -1.8694    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026   -1.2916    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -0.1134    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332   -0.2417   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    1.8361    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124   -0.6287    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785    1.8316    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161   -3.9437   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -2.6147   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383   -2.6228   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25793428

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
99
65
35
31
24
49
112
59
51
68
106
96
54
48
30
36
104
91
76
18
100
84
4
97
58
10
94
77
16
45
92
78
19
40
101
71
6
74
79
13
67
114
110
66
39
82
14
37
111
103
56
72
26
90
25
5
98
95
105
75
86
20
41
15
8
42
28
21
80
69
93
87
17
70
107
108
2
73
102
61
55
11
44
50
43
12
3
57
62
29
88
52
81
47
32
64
89
83
22
46
34
27
38
85
9
23
60
33
109
7
113
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.42
11 -0.03
12 0.14
13 0.36
14 0.72
15 0.26
16 0.45
17 0.57
18 0.12
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 0.18
24 -0.15
25 0.28
3 -0.57
30 0.06
31 0.37
35 0.15
36 0.15
37 0.15
4 -0.36
5 -0.42
6 0.31
7 -0.58
8 -0.23
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 donor
5 6 8 10 11 12 rings
6 18 20 21 22 23 24 rings
6 5 7 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0189939400000001

> <PUBCHEM_MMFF94_ENERGY>
68.024

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.658

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18051408763640110235
10595046 47 18334013912546691011
11089746 13 18186519938566465528
12107183 9 17683796610577016747
12236239 1 18040434421253426138
12390115 104 17986683571955267361
12596602 18 16950572111622765521
12616971 3 17313108561426089703
12730499 353 16917354740356150542
13073987 5 18334860459739040305
13167372 99 18260548909819521688
13631057 29 18339920528489177507
14251764 18 17822291314898513380
14341114 328 18040156201492569713
14849402 71 17749678505991122092
15238133 3 18333454236091806124
1577012 14 18113340834210225020
16988056 13 15597504985626985629
17980427 23 18040441013964792727
19377110 9 17967823747397324675
19489759 90 18408604777364786787
20511986 3 17968646147640418025
21033648 29 17060330799925457609
21033650 10 18192458319000058653
21150785 3 16773789308263013493
21315763 129 18340767130287142488
23081809 10 17967818275398031614
23402539 116 18410290336926778095
23557571 272 18130516258050481949
23559900 14 17983578507240515111
2838139 119 18201708557801754480
2916195 48 18272366503459473896
300161 21 18186798067832360819
32027 91 17769666308080193135
34797466 226 17775291585845565741
4325135 7 18407757045446915367
5104073 3 18042411231612149401
9849439 229 17834681492352770233

> <PUBCHEM_SHAPE_MULTIPOLES>
468.86
17.81
2.39
1.27
10.26
0.88
-0.38
4.29
2.24
-6.13
-0.21
1.89
-0.13
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.579

> <PUBCHEM_SHAPE_VOLUME>
261.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$