68702324
  -OEChem-05112416553D

 41 42  0     0  0  0  0  0  0999 V2000
   -2.8816   -0.3666   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   -2.0813   -1.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -1.1747   -2.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749    1.5879    1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611   -2.6170    2.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    0.6201   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600    0.7335   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7559   -0.6782   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    0.6064    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427    1.8172   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -0.1424   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -0.8435    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.8074   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.3552    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.5948    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    1.0561   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.6147    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -0.0849   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    0.2348   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -1.8228    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    1.2303    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    1.8710    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -1.1284   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    1.6875   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416    0.7483   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8000   -0.7617   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -0.7111   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271   -1.5643   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535    0.5662    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6569    1.5078    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -0.2618    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    1.7562   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    2.7635   -0.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543    1.8567   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    1.3548   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -1.1421    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    1.7950   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036   -0.2642   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.4985    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    2.6552    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679   -2.7796   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  2 41  1  0  0  0  0
  3 23  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68702324

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
11 0.08
12 0.07
13 -0.15
15 -0.15
16 -0.15
17 0.31
18 0.09
19 -0.15
2 -0.65
20 0.48
21 -0.15
22 0.16
23 0.63
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.5
5 -0.56
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 23 anion
4 6 8 9 10 hydrophobe
6 11 12 13 14 15 16 rings
6 4 17 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0418507400000002

> <PUBCHEM_MMFF94_ENERGY>
79.3458

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 17417807374823222693
10906281 52 18337684104115099348
11287383 113 18059852891774172557
12107183 9 16912868556588972211
12236239 1 15841555171701948828
12730499 353 18130787893067024918
12916748 109 18259706679396073405
13140716 1 17532092885072255553
13533116 47 17846218821774068182
13544592 145 18335990787451547374
13583140 156 17345753143528273363
13726171 33 17098376182663404780
13760787 19 16702294693636597365
15183329 4 17561083575318396121
15375358 24 18410855494825581742
1601671 61 17095527258078751069
17844677 252 17988648467431261837
17980427 23 17533210002419578212
200 152 16487257676990458217
20600515 1 17895191146847869108
20645477 70 17918278627999722222
21033648 29 18114725101980685485
21267235 1 13479122455607961504
21781051 124 16878805823910416363
22182313 1 18264506107454200211
22224240 67 18040433296657628241
22956985 138 16373239275063705331
23402539 116 18334004017332346861
23536379 177 17632295666505250373
23557571 272 18188219817750050890
23559900 14 18186811275147102598
23569943 247 18193557757598619035
25147074 1 16371578148847726390
2916195 48 18410002265286768361
3004659 81 16200434641520869300
3633792 109 16630251303229525324
4073 2 18342174518034375287
4340502 62 17418087763009463182
495365 180 17988634225340287960
4990 188 18411699863979180927
5385378 56 17750794355684190489
633830 44 18335976507054397877
7164475 11 16127826140644315136
8272917 22 17489592247022365484
9981440 41 17121675014846051169

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
13.15
1.95
1.68
9
0.83
0.03
-4.73
-0.98
0.28
0.67
-0.76
0.68
2.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.83

> <PUBCHEM_SHAPE_VOLUME>
245.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$