117888634
  -OEChem-08092309103D

 60 65  0     1  0  0  0  0  0999 V2000
    3.9536   -4.9730    0.4674 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805    1.1153   -0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -2.1967   -0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    3.1303   -0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2818   -0.8807   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    4.1336   -0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    5.3604    1.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    1.1430   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.9470    0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    2.0902    0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.1886   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    1.3266   -0.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7802    0.3948   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -1.1226   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    0.8130   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    1.6359   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   -0.6891   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -1.4138   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -0.3228   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.2154   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -2.1593    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173   -0.1551    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -0.8852    0.2834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5573   -0.8805    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    1.1680   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    1.9212   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -2.7128   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -3.4403    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    1.9298   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669   -1.0046    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -3.7226    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3042   -0.2311   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -3.0587   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    3.4385    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538   -1.7615    2.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    3.9835    1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.9998   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388    1.6247   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    0.4407   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    2.3984    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    2.0536   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    0.0587    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769   -0.7038   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5489   -1.9467    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    1.6048    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -4.2510    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775    2.4453    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993    2.6860   -1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -0.0177    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055   -1.5488    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -2.3655    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922   -4.0620    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145   -3.0299   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -2.6935    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -1.1698    2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -1.9881    3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -2.7194    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    3.8414    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    3.4476    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    5.6564    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 23  1  0  0  0  0
  3 54  1  0  0  0  0
  4 26  2  0  0  0  0
  5 32  2  0  0  0  0
  6 34  2  0  0  0  0
  7 36  1  0  0  0  0
  7 60  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 35  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 36  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
117888634

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
10 -0.73
11 -0.14
12 0.44
13 -0.14
16 0.44
17 0.34
18 -0.14
19 0.14
2 -0.43
20 0.08
21 0.31
22 -0.14
23 0.48
24 -0.15
25 -0.12
26 0.62
27 -0.14
28 -0.15
29 0.42
3 -0.68
31 0.19
32 0.66
33 0.14
34 0.57
36 0.34
4 -0.57
44 0.15
45 0.37
46 0.15
5 -0.57
54 0.4
6 -0.57
60 0.4
7 -0.68
8 -0.47
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 donor
1 3 acceptor
1 3 donor
1 35 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 9 acceptor
5 8 13 16 17 20 rings
6 11 12 14 15 18 19 rings
6 14 18 21 27 28 31 rings
6 2 22 23 25 29 32 rings
6 8 20 22 24 25 26 rings
6 9 11 13 14 17 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
42

> <PUBCHEM_CONFORMER_ID>
0706D67A00000001

> <PUBCHEM_MMFF94_ENERGY>
93.673

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17403152186342491440
10165383 225 18261681484543581348
10411042 1 18121499047443927342
10622 236 17986087799719936943
11135609 12 17314820514732973707
12107183 9 17762342414214446841
12166972 35 18201716194052737946
12403259 226 18190739730971165580
131258 43 17986408689816692270
13533116 47 18409168796585690847
13955234 65 18412263960841812218
14790565 3 17831869323021621580
14849402 71 18411139160726613544
14955137 171 18269554928048070222
15361156 5 18041574559103624815
15890870 6 18123188167723918908
15927050 60 18125437760023887534
16114785 44 17120561226693838904
16991971 28 18197507234216111382
16992752 21 17761218714096998046
17844677 252 18340493279066766519
17980427 26 18199450221401078500
18393751 57 17906445885219287857
18681886 176 18269830931178709138
19319366 153 18128813225881405716
20028762 73 18340765918954021070
21049683 271 18335708205138146460
21133410 127 17895471531146390180
21267235 1 18263934245548952783
21703447 108 18334566928435786331
22122407 14 18201733821100077105
22149856 69 18190764092668779289
23522609 53 18123220963719378669
23559900 14 18264481802581710475
249999 5 18340200886452234976
3004659 81 17967815994322452655
3178227 256 18338528516671291922
350125 39 18336267855722922622
4015057 19 18265324024330990621
4073 2 17894925009399715451
5104073 3 18408329865309244385
5109719 28 18341896338020131104
5265222 85 17904770225979289940
5776283 40 18265626545286158076
6086070 43 18200035023335906144
6695519 79 17981066393637546827
6697151 62 18049695474249445862
67856867 119 18411979152733128727
9981440 41 18049434040054420576

> <PUBCHEM_SHAPE_MULTIPOLES>
683.43
15.67
5.59
1.23
17.4
3.08
-0.77
-3.11
-0.34
-11.51
-2.34
0.4
0.56
2.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1540.514

> <PUBCHEM_SHAPE_VOLUME>
361.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
