51712
  -OEChem-05052411223D

 46 46  0     0  0  0  0  0  0999 V2000
   -3.6496   -1.8868   -1.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.2095    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -0.0419    0.5813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    0.3602   -0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    1.1686   -0.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -1.2970    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    1.0851    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.0945   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3612    1.1913    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789    0.4536    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    1.1885    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994   -1.0097    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.8361   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -0.9410   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -1.5543   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -2.4407    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.9450   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    1.1506    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    0.6772   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.2944    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756    2.0376    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -0.2948   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -0.8893    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8312    1.2430    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4917    2.1968    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    0.6425    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    0.7628   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    2.0768   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.3434    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9954   -1.4723    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1094   -1.5834    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    0.2301   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    1.8840   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687   -2.6490   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895   -1.3657   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668   -1.2575   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -2.1879    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -3.3254    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.7515    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    1.9884   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    0.5600   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    0.6227   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993    1.0742    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    2.1208    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.3942    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716    1.5306   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 46  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51712

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
11 0.3
12 0.06
13 0.36
14 0.57
19 0.57
2 -0.57
3 -0.81
4 -0.66
46 0.37
5 -0.73
6 0.27
7 0.27
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 5 donor
3 6 15 16 hydrophobe
3 7 17 18 hydrophobe
5 4 9 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000CA0000000003

> <PUBCHEM_MMFF94_ENERGY>
57.9651

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 10952052238648420484
11128504 68 16588314881589466711
11287383 113 16226051123428008501
12107183 9 17764030168631418249
12596602 18 17846780736397583522
12616971 3 18410566271585808142
12788726 201 17774731869986623401
13073987 5 18410576163095814881
13167823 11 18411700976206905259
13533116 47 18060422374320343770
13551218 46 18410576163486399447
13675066 3 16271926021514756533
13955234 65 17561078091246545726
14251764 18 18343871022522860065
14341114 176 18131074826704790097
146900 427 18201150057560858032
15537594 2 18410296929844197191
17834072 33 18411140259589271416
17844677 252 18335144150397318093
1813 80 17603590716286084685
20281475 54 18409725149316539885
20300324 65 11025798700317097855
20645477 70 18409732816434536894
21033648 29 14979674347622471201
212847 35 12607406598538348504
220451 1 18411991260309291501
22224240 67 18336256947371498424
22485316 2 18411416206821583941
22950370 63 18409735049469371205
23402539 116 17240473711120574429
235170 7 15647049331123268095
23559900 14 17489314078996418796
239999 70 18413112749712093278
300161 21 18343858922576899501
3004659 81 18410577245533029102
33824 294 18333446535178254986
351380 180 9799691493514174987
351380 3 18408324358728822447
4340502 62 18411414034364418616
5104073 3 18341046311550649800
542803 24 16988846089704959560
5924683 9 17274530040773208031
633830 44 17095520656592775305
88748 71 17826227389710398738

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
14.5
1.91
1.13
6.68
1.01
-0.14
1.27
1.33
-1.37
0.06
-0.52
0.1
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.77

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$