54197807
  -OEChem-04192400023D

 33 35  0     0  0  0  0  0  0999 V2000
   -2.7224   -1.8079    0.8008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -3.1341    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790    1.4193    0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097    1.9154    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1888   -0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795    0.0002   -0.5549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -0.4169    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    0.4427   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -1.2066    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -1.1648    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -1.8795    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -0.1084    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.6535   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -1.8514   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    0.0596    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    0.0363   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734    1.0961    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607    1.9671   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.2299   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    0.6811    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    0.6844   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    2.6551    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -0.7915    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    2.3411   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -2.8352   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    0.5763    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137   -1.7489   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    1.6649    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    2.9014   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981    0.7065    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945    2.1035    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    2.8573   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    3.6067    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 20  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54197807

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
8
16
27
3
26
5
24
37
13
17
36
20
6
18
21
31
19
14
38
11
35
29
22
25
2
30
4
34
40
10
23
28
12
39
7
15
41
9
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.29
11 0.57
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.63
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 -0.43
5 -0.57
6 -0.57
7 0.04
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
5 1 6 7 8 10 rings
6 7 8 12 13 17 18 rings
6 9 14 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
033AFE2F00000001

> <PUBCHEM_MMFF94_ENERGY>
61.1771

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.593

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113902679740093737
10411042 1 17472138852641515003
11595378 159 16805593729483015517
11796584 16 12607396685226523572
12403259 118 17968945330424294822
12403259 415 18411991277463001338
12633257 1 15430326840292017270
12730499 353 18339932527820628755
12769317 202 18272080587444316160
13402501 40 18409728460805215093
13955234 65 18118403947380187923
14123256 34 8718832019778627448
14739800 52 18187070737778033688
14848160 23 9007059054287280392
15196674 1 18410011022371494527
15475509 35 16226884424931058162
17870717 6 12535628271916695029
17980427 23 17749677384640277783
18608769 82 18340769355586396283
193927 3 11095880501328448686
20281389 69 18260828194077957864
20645477 56 18335140894848595639
20645477 70 17846224293705276766
21033648 29 18341886454841427688
21307412 95 10807930462752674273
21315764 268 18188202118168881044
221357 26 17988924414246927529
22224240 67 18260550022479483859
23198884 109 16486976185203162913
23402655 69 18060416906563238438
23559900 14 18267583494756481882
25122255 55 9223235173559329560
270888 7 18412542145726147080
2838139 119 18411691076412867796
2916195 48 18409728486637737840
293599 30 18410575093506286062
3014063 24 11458430154363213097
314194 84 11458426864438830458
335352 9 18412546488581720374
34797466 226 18060143085914393471
3545911 37 18410296895336356236
4073 2 18041285456423336594
465052 167 10881399829414049072
5104073 3 18114749218358508315
56616090 163 18411703188241903646
59682541 35 18187659007555396353
59682541 52 16845024424621992172
5969126 39 18124592239935656375
59755656 520 18040150721104374394
633830 44 18341607062628625263
77188 2 17473541352742338418
7808743 9 18336823203573673906
9981440 41 18113622287491118883

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
15.25
2.64
0.84
3.32
0.26
0
-12.57
-0.78
0.89
-0.07
-0.07
-0.05
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.453

> <PUBCHEM_SHAPE_VOLUME>
235.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$