25541630
  -OEChem-04262415013D

 39 40  0     0  0  0  0  0  0999 V2000
    4.5791   -0.9055    0.5983 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991   -1.3249   -1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -2.2169    0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -0.7792   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    2.2935   -0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.5158    0.1233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374    0.1727    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    0.7769   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -0.0841    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    1.2906   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680    0.7166    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    1.8948   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    2.1518   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.2542   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -0.5537   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -0.2431    2.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    1.4902    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -1.0504    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    0.9933    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332   -0.2768    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -2.7386   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -3.3775   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -0.9499    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234    1.5142   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -0.3208    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    2.6067   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    3.0229   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098   -0.8757    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    0.7741    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -0.2536    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    2.4811    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934   -2.0199   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    1.5960    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1961   -0.6601    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394   -3.0230    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -3.1136   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -3.1262   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -3.0018   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -4.4657   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 18  2  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25541630

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
13
31
43
36
50
23
10
26
19
32
33
22
12
15
25
4
35
51
20
28
16
37
39
41
45
48
42
29
46
3
11
24
47
49
21
17
8
30
40
34
6
14
44
5
2
18
38
7
27
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.2
10 -0.15
11 0.09
12 -0.15
13 -0.15
14 0.54
15 0.08
16 0.11
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
3 -0.65
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.65
5 -0.57
6 -0.55
7 -0.01
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 11 15 17 18 19 20 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0185BBFE00000009

> <PUBCHEM_MMFF94_ENERGY>
64.1955

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18198069277028956703
11045977 3 17417804054887025130
12107183 9 18047760286577414825
12236239 1 18409738377879303417
12422481 6 18265339404350336875
12553582 1 18260541213137627678
12596602 18 17847058887438878978
12633257 1 18202005447146630085
13167823 11 18408889555039537512
13551218 46 18337112276474586403
13583140 156 17987210331992006216
14739800 52 17845089760930435384
15238133 3 17632028467515081297
15250474 111 18340202015580539886
15375358 24 15698284403886860633
15537594 2 18188219791969502828
16110190 28 18411702110283960860
16120349 306 18341601595072317811
17857418 61 18260264148691429488
1813 80 17603591798601785076
19377110 9 18336261366312746608
20028762 73 18335138708737304842
20261772 1 18410012130668099362
20281475 54 18338796831140519085
20554085 129 17273977948533819833
20645477 70 17531250573735388840
21267235 1 18260278433731595832
23366157 5 17908421703826037321
23503953 91 18343582953737732456
235170 7 13912322348400953258
23559900 14 16660655097608767168
23596394 208 14346067603931710688
23728640 28 18201722907445798087
25147074 1 18263081192498644812
2838139 119 12677251885356481947
338550 245 18411426102732527238
351380 3 18114181917545024402
5104073 3 18409454716854008121
5281201 14 16225766332831322572
5364581 5 17629459046838799664
5385378 56 17914352177941249921
5924683 9 17417518233329915183
602551 16 18130503115255344754
7064713 232 18201721734423308395
7970288 3 17749384849743134434
9953998 17 18201140123665200674

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
12.15
2.83
1.4
4.18
1.87
-0.42
2.05
-5.36
-0.85
1.32
0.63
0.01
-2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.61

> <PUBCHEM_SHAPE_VOLUME>
243.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$