19755106
  -OEChem-04162400063D

 41 40  0     1  0  0  0  0  0999 V2000
    0.4666   -1.6198   -1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -2.3291    0.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    0.0603    0.3159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3384    0.9006   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.5897   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    0.5172   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -0.2067    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    0.2979    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    1.5024    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    0.8845   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.8628    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    0.3371   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.4168   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    1.8202   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9027   -0.4748    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.9629   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    0.8313   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    1.5919   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    0.4077   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -1.2769   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -0.1145    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.3497    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    0.0197    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -0.3104    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.2138   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    1.3321    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    1.3294    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    2.5613    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    0.2395   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    0.7167   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    1.9241   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -1.5881   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -1.0150    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -1.1091    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711    2.0195    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    2.4474   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    2.1463   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -0.3811    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -1.5367   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8298   -0.1338   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -2.5666   -1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 41  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19755106

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
54
33
64
67
42
15
53
32
65
69
12
39
49
19
35
61
70
22
9
44
51
43
57
37
40
8
58
66
41
52
47
29
2
56
62
10
46
55
36
3
68
59
50
20
11
5
60
18
27
48
38
25
31
4
14
30
21
24
17
13
23
34
6
28
63
7
26
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
13 0.66
2 -0.57
3 0.06
41 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
3 1 2 13 anion
3 12 14 15 hydrophobe
3 3 4 5 hydrophobe
3 6 7 12 hydrophobe
4 5 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
012D706200000001

> <PUBCHEM_MMFF94_ENERGY>
47.2281

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040718060571744797
10922049 32 18409169934593885423
11132069 177 17894905239607073581
12932764 1 17560221580072506669
13705890 14 15913326922412180636
14415576 193 18334296422694916133
14965852 173 9511451222317014965
14993402 34 18335712671213024564
15375462 478 11314306157134969583
15775835 57 18411980290894174444
16945 1 18118970432217527370
17834072 14 11746929893709838135
18186145 218 17917436448905040536
187816 3 17560809852762812488
200 152 14117531934597425044
20233049 118 17774429491324831377
20645477 70 18341896242692190774
21501502 16 18193555567343723241
21524375 3 18410571807613594590
22713019 99 17846513516944764534
23402539 116 18336256894803099701
23402655 69 18340764858723871893
23526113 38 17274824722151640266
23557571 272 17095801015363117437
23559900 14 18123744266723890059
265663 24 17676481765622599617
276578 36 18334851727785742666
3060560 45 17989484112930977796
31174 14 13840251629196176052
3286 77 18341609270568589692
366044 4 18261111906679622370
4047638 21 18060420248153159744
449060 62 18260269629143558580
474 4 17894357674205466109
4990 188 17917999373088437476
5104073 3 18335981978700360569
58051976 378 18409444813228693383
633830 44 18410573976561601549
69090 78 17989201598777779662
7364860 26 18195524788068368487
81539 233 18186799162484765855
9999458 23 17458347416521951946

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.91
1.76
1.22
6.48
0.51
0.16
-2.79
-1.07
-0.21
0.02
-0.8
-0.06
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.2

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$