13804
  -OEChem-04252423523D

 57 58  0     1  0  0  0  0  0999 V2000
   -3.6594    1.2534    1.3697 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8577   -0.7985   -0.7549 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.1049    2.6966    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    4.0719   -1.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    1.9259   -2.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    2.2032    0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -2.2803   -0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -0.1869    0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.5237   -1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    1.0056    2.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    1.7855    1.1640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -0.0054   -1.8548 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3610   -0.9710   -0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    1.0945    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -3.8614   -0.4733 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6943   -0.2716    0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586   -2.1107    1.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    2.7854   -1.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9982    1.8098   -1.3823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2399    2.8824    0.3188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9340    2.2035   -0.2524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1248    1.8082    0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -3.7453   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    0.2741    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    0.8155   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -5.2408   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -3.6765    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -2.7948   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.3843   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -0.7765    1.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -1.0352    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    2.4750   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    0.7829   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    3.8753    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    3.0101   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    1.7008    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    0.8318    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    4.6704   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.3338   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -3.8885   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -4.5488   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.4865    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397   -5.9993   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -5.3623   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -5.2898   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -4.3332    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -3.9560    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -2.6299    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -2.8361   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -1.8082   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -3.0244   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -2.2243    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.5705   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -1.4239    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    0.5579    3.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   -2.3251    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701   -2.7228    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  6 22  1  0  0  0  0
  7 29  1  0  0  0  0
  9 25  2  0  0  0  0
 10 55  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 25  1  0  0  0  0
 16 31  2  0  0  0  0
 17 31  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 29  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 30  2  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
M  CHG  2  12  -1  15   1
M  END
> <PUBCHEM_COMPOUND_CID>
13804

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.51
10 -0.77
11 -0.7
12 -0.95
13 -0.95
14 -0.47
15 -1.01
16 -0.66
17 -0.85
18 0.28
19 0.28
2 1.44
20 0.28
21 0.58
22 0.28
23 0.5
24 -0.04
25 0.84
26 0.5
27 0.5
28 0.5
29 0.28
3 -0.56
30 -0.14
31 0.49
38 0.4
39 0.4
4 -0.68
42 0.15
5 -0.68
54 0.15
55 0.5
56 0.4
57 0.4
6 -0.55
7 -0.55
8 -0.54
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 15 cation
1 16 donor
1 17 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 9 acceptor
5 3 18 19 20 21 rings
6 14 16 24 25 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000035EC00000001

> <PUBCHEM_MMFF94_ENERGY>
63.1095

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.206

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17846783966208397998
12156800 1 17323293415192023046
12422481 6 18122062001000511946
12633257 1 18060420175139210000
12788726 201 17626688324897234593
13122387 1 18411132541369594710
14117953 113 18194955254082634901
14251757 5 18122068864732940054
14840074 17 18261965063151867936
15297060 5 18202572769529915458
16067690 210 15266219103597873235
16120349 306 18342167843475739410
161222 10 18267603449084121692
17921350 177 17694233561558486638
19930381 70 15457322741293470549
20764821 26 17907009582744619862
21344244 246 18124579900821117213
22113638 7 18266446775478380455
3027735 51 18052510228559491565
3052486 1 18270136693767392540
445580 8 18337676321338381923
46194498 28 15647915858092216285
6287921 2 17983581805791014819
7064713 232 18201434731697061752

> <PUBCHEM_SHAPE_MULTIPOLES>
561.18
8.75
6.03
2.01
1.38
5.89
0.15
-0.3
2.61
-0.23
-2.11
0.23
-0.82
-2.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.75

> <PUBCHEM_SHAPE_VOLUME>
337.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$