57580725
  -OEChem-04252409563D

 55 59  0     0  0  0  0  0  0999 V2000
   -8.1489   -2.4451   -2.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -0.9896   -1.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4539   -2.1623    2.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905    1.1352    0.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    1.8031    0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    3.1574    0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539    0.9515   -1.1476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3176   -2.3830    0.2776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -0.2690    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    1.8583    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.1311    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -0.9399    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -0.9911    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.2177    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    2.0705    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    1.3796    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9737    3.2938    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4100   -1.3632   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6449   -1.3327    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460    1.8284    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    0.5079   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.5340   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914    1.4055    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.0853   -1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5001    0.6669   -1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7004   -2.1116   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -2.0021    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    0.0941   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -0.0842   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7737    0.5819    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255   -1.4487   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028   -0.1163    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2546   -2.1471    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   -1.4808    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -2.0235    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.8425    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6418    1.7948    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    2.7466    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    4.2670    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9111   -1.1398   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419   -1.0336    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    2.5016    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.1664   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.7538    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -0.5842   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881    1.6236   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583    0.1074   -2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3782   -2.2736    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105    1.8506   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1981   -2.8892    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5923    1.6448    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1494   -1.9807   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8807    0.4080    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4345   -3.2100    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239   -3.0935    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 28  2  0  0  0  0
  3 34  1  0  0  0  0
  3 55  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 49  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 50  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 26  1  0  0  0  0
 18 40  1  0  0  0  0
 19 27  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 51  1  0  0  0  0
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 34  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57580725

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
30
37
102
121
71
108
79
69
84
63
98
91
66
58
101
85
109
26
48
105
86
62
8
104
16
49
11
100
110
111
15
107
51
14
45
74
28
70
81
119
55
113
80
53
123
4
82
106
97
88
36
23
41
89
115
27
94
72
99
114
22
122
25
116
90
29
50
20
96
39
35
64
3
83
120
75
31
38
93
54
19
56
9
47
95
60
43
103
24
112
32
61
77
57
44
68
18
117
13
59
7
34
78
92
2
12
33
87
76
6
67
52
21
17
73
118
42
5
65
10
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.57
10 0.14
11 0.15
12 -0.15
14 -0.15
15 -0.3
16 0.1
17 0.08
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 0.44
26 0.62
27 -0.04
28 0.54
29 -0.14
3 -0.53
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.08
35 0.15
36 0.15
37 0.15
38 0.4
39 0.15
4 0.33
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
48 0.15
49 0.37
5 -0.6
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.45
6 -0.57
7 -0.73
8 -0.54
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 cation
1 5 donor
1 7 donor
1 8 donor
3 4 6 10 cation
5 4 6 10 15 17 rings
6 16 20 21 22 23 24 rings
6 29 30 31 32 33 34 rings
6 4 9 10 11 12 14 rings
6 8 13 18 19 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
76

> <PUBCHEM_CONFORMER_ID>
036E9CB500000001

> <PUBCHEM_MMFF94_ENERGY>
106.7924

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.09

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846494830149019344
11181472 205 8358274656671311428
11386260 185 15285648737419136182
11408170 132 13984928633190569942
11578821 258 11671789251646106747
11719270 70 18272375222939378326
12013929 112 12829481528958167482
12120059 9 18200586991273911982
13008946 119 17843130191498691729
13383668 251 16773503473467119337
13383668 254 15051729764528893521
13692114 37 18412546514436589182
13811026 1 18272654519549907766
13947934 56 18260546676615810853
14359421 15 18263356058144296163
14849402 71 13182727157352659050
15183329 4 16660648445146998256
15198563 99 14129334049645495270
15347590 135 17203613666442554474
15706992 2 13398631697552736162
16994733 274 11527942336349203430
1754908 1 17275388698713352762
19303781 99 18338514270270526935
195137 175 10664100047517739224
2026 5 18187645769775801370
21095123 293 11600012054616272954
21130935 74 17916594124899757758
21792938 169 17129842066836585361
21792961 116 18113336436992077187
22002106 203 17988353884451871207
22149856 69 16988020318360918088
23522609 53 17626709134241585937
23569943 247 16878499017759789704
23576562 1 13118864291874313939
25025965 108 18343293791308470167
2747138 104 16988573381368501264
3178227 256 17060623308926508224
3383291 50 18411705412967001995
3711267 37 11240006676116193322
3991529 128 11023828413481363778
4339292 15 18130780184043775741
437795 160 18413382138123156416
44389302 135 18117832215352789978
5085150 59 18412267216453974118
5109719 28 16773792607283245696
5758199 1 13398629437983395700
5937810 71 10591755485319323386
59682541 35 16343704352436749406
6081469 158 17749387091741968551
6201320 221 16588848081206970794
6698420 124 17483697602363165233
9689198 14 11600006557379185518
9953998 17 15985106331893243535
9962374 69 18059570364540985103

> <PUBCHEM_SHAPE_MULTIPOLES>
657.19
33.16
2.97
1.62
31.59
0.69
-0.13
-26.68
7.06
-5.27
0.48
1.7
-0.85
-2.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1461.058

> <PUBCHEM_SHAPE_VOLUME>
348.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$