16755631
  -OEChem-04272400263D

 34 35  0     1  0  0  0  0  0999 V2000
   -3.5744   -1.5378    0.0583 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    1.3318    1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    4.1634   -0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.1850    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.7427    0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -2.8041   -0.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9387   -2.2355    1.3654 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5652   -2.3033   -0.7926 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7767   -1.0071   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    0.5660    0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -0.5254    0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934    2.8879   -0.7025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5703    1.8695    0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7684    1.7173    0.3529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3931    2.3525   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721    0.7127   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -0.6721    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.6783    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -1.8220   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -1.7851   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -3.1449   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    3.0129   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    2.3257    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    2.4543    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.6020   -1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    3.1201   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    0.1781   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    1.0960   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    4.4531    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -0.7096   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -0.4690    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -3.5554   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -3.0703   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -3.8560    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16755631

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.37
10 -0.47
11 -0.49
12 0.28
13 0.28
14 0.58
16 0.28
17 -0.04
18 0.69
19 -0.12
2 -0.56
20 0.62
21 0.14
29 0.4
3 -0.68
30 0.15
31 0.37
4 -0.55
5 -0.57
6 -0.57
7 -1.03
8 -1.03
9 -1.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 12 13 14 15 rings
6 10 11 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00FFABAF00000001

> <PUBCHEM_MMFF94_ENERGY>
52.8875

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.944

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339362955032463638
10967382 1 18267020755165955766
116883 192 18336824200106644517
12500047 106 17759802538017268180
12506688 2 18413670222880618041
12553582 1 18337125530743226451
12596599 1 17703242809470812655
13004483 165 18338787936574361843
13140716 1 18339083691900581170
138480 1 14951809046456215125
14178342 30 18123173620557774664
14223421 5 18340763733062365670
14251705 54 18408889572177286659
14251757 5 16972260768676307718
14790565 3 17905334274674069292
14863182 85 18265062507798129846
15422964 175 18409443721763882525
17357779 13 18338502084957392295
19591789 44 17039803226719219941
20645477 70 17901937866882276943
21665056 4 17687744939563085997
221490 88 18339646633870884914
23557571 272 18261098656468553096
23558518 356 18188496744446169760
23559900 14 18267573616478874568
238 59 15949611566480730933
2748010 2 18411409609973194524
2871803 45 18409162195120905287
350125 39 18412824682050143448
46194498 28 17677321857637683877
474229 33 18338793550360498408
6443956 14 18337389443815240573
81228 2 18188776033189698161
8809292 202 18121220883295476058
9709674 26 18053378803784591734

> <PUBCHEM_SHAPE_MULTIPOLES>
379.1
7.04
4.42
0.86
1.72
1.32
-0.04
-5.48
-0.3
0.65
0.51
0.46
-0.01
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.014

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$