613843
  -OEChem-10012102573D

 33 35  0     0  0  0  0  0  0999 V2000
    2.5138    2.9921   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    0.6723   -0.5793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    1.6646    0.9105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193   -0.6727    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -0.5728   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.4871    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    1.8720    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.9089    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355    0.2987    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.9103    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -1.7627   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    0.6373   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -3.0634    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -2.9917    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.6318   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    1.0552    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -0.8082   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    0.8786    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -0.0532   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.1280    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    2.8444    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -1.9941    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -1.7582   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -0.0586   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    0.3404   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.6249   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -4.0154    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -3.8892    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -1.2120   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    1.7803    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   -1.5280   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    1.4652    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -0.1896   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
613843

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 0.3
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.48
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.7
30 0.15
31 0.15
32 0.15
33 0.15
4 0.09
5 0.12
6 0.28
7 0.31
8 0.57
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
6 4 5 10 11 13 14 rings
6 9 15 16 17 18 19 rings
7 2 3 4 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
00095DD300000001

> <PUBCHEM_MMFF94_ENERGY>
81.7967

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17840841028614212696
12400797 292 18342460309300114062
12553582 1 18051407371147345523
12716301 132 17762605596914823208
12730499 353 18261964037145099907
13004483 165 17253696192921637123
13583140 156 17827661162159071353
14181834 199 18187634783148607386
15375462 189 18269840826629715963
15502722 9 18408601470202999979
16752209 62 17346028958313068249
16945 1 18409736153122719266
1813 80 17908708332256906142
18186145 218 18409731802347508109
19422 9 18271525300039715199
20291156 8 18053098415498397347
20559304 39 18270673173737310475
20645477 70 18342449327764882351
20820808 20 18409447028709222544
21452121 199 17900808367244474434
21452121 99 17974004252301470178
21634736 98 18342738490068570271
21639500 275 18334008384992326879
22112679 90 17843130198879570680
221490 88 18409172112512011555
22182313 1 17908163301581653068
2255824 54 18410571773264613598
22854114 111 18410291406695361929
22907989 373 17182506629059426356
23388829 49 18050289172227270778
23402539 116 18051686651517256066
23419403 2 17607567640963633178
23598291 2 18127419959986128997
238 59 18409733984206783563
25 1 18335708264280952132
257057 1 17832979452045657090
2748010 2 17907313387487917224
3060560 45 18262232326097711660
3071541 250 18268150846776464419
312423 11 18202279196147088119
3323516 105 18339366378464517219
4409770 3 17401763524536214580
474 4 18336261344489516325
5262128 65 17845117115475825278
633830 44 18342182214837315853
6992083 37 17551522045877287345
7364860 26 18271232855115118067
7471813 234 18125424341849449487
81228 2 16821349482053657594
84936 182 18271803566064290273
9981440 41 18051399970881284744

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
6.45
3.09
1.21
6.72
0.75
-0.21
-0.84
-2.37
-3.3
0.67
-0.14
-0.12
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.878

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$