51371466
  -OEChem-04252410023D

 38 38  0     1  0  0  0  0  0999 V2000
   -0.8076    0.9354   -1.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354   -1.5082   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7377    0.7940    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -0.2403   -0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.0752    0.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5368   -0.0939   -0.9570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3785   -1.1831    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    0.2946    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    0.1400   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -2.5869    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    1.8166    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282   -0.2887    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -0.7998   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    1.2959    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -0.5839   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    1.5117    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    0.5719    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364    0.8900    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -1.0361   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -1.0166    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -1.1455    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    0.2311   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    0.0252    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -2.7423   -0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -3.3238    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -2.8107    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297    2.1516   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    2.2827    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    2.2273    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220   -0.0372   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -1.3805    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001    0.0981    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -1.7005   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    2.0471    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    0.9527   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    2.4178    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -2.2399   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    1.6418    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51371466

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
9
26
34
31
45
55
14
37
51
53
7
49
27
35
41
30
11
46
8
54
42
29
23
36
52
32
48
12
38
24
33
15
43
13
44
50
19
39
28
21
3
5
1
18
47
6
25
20
10
17
22
40
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
2 -0.53
22 0.36
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
4 -0.9
5 0.27
6 0.42
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 8 11 12 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
030FDDCA00000002

> <PUBCHEM_MMFF94_ENERGY>
30.5295

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
12236239 1 16559030506264962836
12251169 10 18261672670204715028
12500047 106 18338797917725046986
12507560 18 18340491053920260314
12592029 89 17274830129526295127
12633257 1 18115853243849310048
13544592 145 18337115579336072454
13581323 91 17167857565032908420
13583140 156 17489021694613021547
13675066 3 18409736153434000897
14115302 16 18187378626930169398
15375358 24 18341895207863210282
15375462 189 15068619417797291760
16752209 62 16515670131515813237
18186145 218 18409727327281534381
192875 21 14908183040479692114
19422 9 13767921291201093284
200 152 17275385400093657643
20279233 1 18411423942390006538
20645477 70 17775291525942740918
20832881 197 17979929206546378938
21501502 16 17898574434420575356
23048698 100 16845294942978789850
23402539 116 18340761633340283775
23559900 14 18341617018700134690
265663 24 17989486316750217279
3286 77 18413107251684339021
351380 180 18343582945601485049
5104073 3 18273217465266481931
57426455 114 18335701662963834115
59755656 215 18188210893377702399
69090 78 18412261766119129583
8272917 22 17775294832698248150
9709674 26 18342180019771443239

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
9.12
1.83
1.11
2.67
0.58
-0.23
-1.3
1.5
0.29
0.4
-0.06
-0.05
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.868

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$