19825447
  -OEChem-10101914573D

 41 42  0     0  0  0  0  0  0999 V2000
    1.8358    3.4805    0.2290 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -2.1494    0.8768 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659   -1.3742   -0.5037 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   -3.7853   -1.3092 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.2365   -2.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    0.9123   -0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -0.2862    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.1754   -0.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -3.4185    1.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    2.1020    0.5980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    1.0689    0.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    1.6245    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    0.2409    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -0.9251   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    2.0331   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.7572    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.8660    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222   -1.9058   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435   -0.4306   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    0.5231    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    1.3682    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -0.8602    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    0.8302   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -1.3982    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -0.5531   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -2.8500    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.7176   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    2.5382    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6214    0.9294    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046   -1.4689    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    2.7882   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    2.4697   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.2945    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    1.3655    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -2.7559   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -2.3094   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -1.4399   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4567   -1.2695   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5049    0.2732   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4361    0.0705   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    1.9377    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19825447

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
17
12
35
27
36
31
10
3
18
20
25
16
34
30
29
21
14
32
13
5
2
33
11
19
9
15
7
23
4
8
28
6
22
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.57
11 -0.55
12 0.06
13 0.56
15 0.28
16 0.28
17 0.57
2 -0.08
20 0.12
21 0.08
22 0.08
23 0.09
24 0.09
25 0.08
26 0.69
27 0.69
3 -0.08
4 -0.21
41 0.37
5 -0.21
6 -0.56
7 -0.56
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 11 donor
1 2 hydrophobe
1 3 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 14 18 19 hydrophobe
6 20 21 22 23 24 25 rings
6 6 7 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
012E832700000001

> <PUBCHEM_MMFF94_ENERGY>
107.2869

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17895197679593054129
10693767 8 18201449026240097934
11135609 187 18337668736505777857
11315621 136 18271249318031238758
12107183 9 17766567850438015977
12236239 1 17989772193921057633
12596602 18 17489587865659864568
12730499 353 18335426793604587730
12788726 201 17561089111800039075
13009979 54 17558836083087747530
13140716 1 18194683898302717896
13533116 47 18413386527933160651
13631057 29 18127688447361902063
13911987 19 18190197847817000508
14787075 74 18411984684640391721
15250474 111 18272365365536032111
15537594 2 18130506435623916847
15961568 22 17095530629586517804
17492 89 18127691526310257847
17857418 61 18342451517987355803
18681886 176 18272083873648503842
20028762 73 18201718440637729430
20645477 70 18411136892540366894
21054139 6 18270676609642458622
22149856 69 18340219548306410017
22393880 68 18261950726740801493
23522609 53 18057070006665756993
23559900 14 18339354150418052921
23569917 315 18411704309888303026
3004659 81 18337387154033188754
335352 9 18409454696586680204
4073 2 18186806902780458315
4280585 95 17763746486173983262
484989 97 18337683026373570794
5104073 3 18336268921065035049
59755656 215 18334010609663930389
6913067 236 17894620478806288700
7970288 3 17764871294953709846
9709674 26 18334862693058958083

> <PUBCHEM_SHAPE_MULTIPOLES>
560.87
13.84
4.06
1.33
14.33
1.17
-0.18
0.38
-4.92
-4.97
-0.27
0.23
0.09
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1096.941

> <PUBCHEM_SHAPE_VOLUME>
348

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$