131751453
  -OEChem-09042105283D

 39 41  0     0  0  0  0  0  0999 V2000
   -0.5234    2.5422    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -1.0331   -0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    3.1692    0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -2.2759    1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494    0.3174   -1.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -1.5821   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    2.1046    0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215   -3.9718   -0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258    3.5273    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.8530    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    1.2915    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    0.2185    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    0.2969    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    1.1528    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    2.3002    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -0.1908   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    0.5702   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -0.7381    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -1.3432    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -0.0347   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -0.9913   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -0.7201   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -0.9320    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    2.3940    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   -1.9905   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -2.2024    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -2.7317   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    1.3141   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -1.0124    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -0.1543   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -0.5329    2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -2.3917   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394   -2.7751    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -1.5164   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -2.3912    2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0344    0.9915   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -2.2153    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    2.9118    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -4.1783   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  1  0  0  0  0
  7 38  1  0  0  0  0
  8 27  1  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 25  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  2  0  0  0  0
 23 31  1  0  0  0  0
 25 27  2  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751453

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.23
10 -0.01
11 0.08
12 0.03
13 0.08
14 -0.01
15 0.71
16 0.03
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
21 0.08
22 -0.15
23 -0.15
24 0.71
25 -0.15
26 -0.15
27 0.08
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
35 0.45
36 0.45
37 0.45
38 0.5
39 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.65
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
3 7 9 24 anion
5 1 10 11 13 15 rings
6 12 17 18 19 20 21 rings
6 16 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
362

> <PUBCHEM_CONFORMER_ID>
07DA5E1D00000001

> <PUBCHEM_MMFF94_ENERGY>
79.6813

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.964

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18340486776655865001
10062212 137 18335701598460170737
10616163 171 18410856516695794162
10622 236 18115292406772437210
10928967 22 18339924917091477802
11545043 162 17846777382576926634
11578080 2 17345175891982935073
11796584 16 18340771417112513502
12236239 1 18042975272777634240
12553582 1 18411982506854998307
12616971 3 17531249392613867344
12633257 1 18201173108744969305
12788726 201 18409452517783331178
13140716 1 18343020004127599065
13583140 156 14476699472014861019
13690498 29 18410020961094324277
13726171 33 18056509281320758716
13911987 19 17178568161651434797
14767858 380 18116729593724891076
14866123 147 18412829080260399403
15042514 8 18412546509913969289
15131766 46 16372448906307059213
15250474 111 18260821554101158378
15484559 13 14140277209386935476
15537594 2 18335150786073830642
17492 89 18268424814403451767
18222031 100 18130781312802899598
18393751 57 16834013120370621801
21033648 29 16702012033364762570
21054139 6 18186802487744468906
21703447 108 18197201762470711953
221490 88 18339643459262468105
22950370 63 18411989086876628134
23559900 14 18340757234861951065
23622692 118 18342449387546186717
312423 11 18339930440719444733
335352 9 18411698760658265861
44062 13 18412265012839845573
508706 21 18202007590404208071
5104073 3 18202001049063384704
5309563 4 18194687205538493443
5486654 36 18408611361612935849
633830 44 16298671568782919968
70251023 43 18265330797552412899
7970288 3 18341330097357662342

> <PUBCHEM_SHAPE_MULTIPOLES>
502.82
12.29
3.76
1.22
9.37
0.66
-0.15
-8.64
-1.76
-4.82
0.48
0.76
-0.61
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1124.274

> <PUBCHEM_SHAPE_VOLUME>
267.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$