5281575
  -OEChem-04262410103D

 33 34  0     0  0  0  0  0  0999 V2000
    2.0688   -1.1421    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    0.6173    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    1.7287   -0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -2.7793    0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -0.1264    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -0.3921    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.2377   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    1.1412    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -1.1498   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    0.5455   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544    0.3722    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8608    1.3922    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -0.8988   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    1.1567   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    0.7242   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.5715    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -1.5885    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -0.4704   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630    1.2033   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -1.4459    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    1.9585    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -2.1447   -0.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309    1.5984   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286    2.3828    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -1.7357   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    2.2165   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -0.9842    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7773   -0.8108   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9789   -0.0975   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8751   -1.2868    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730    0.5640   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6041    0.7187    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463    2.0561   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281575

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
6
9
7
10
8
5
11
3
2
13
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.23
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.14
17 0.71
18 0.28
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.36
4 -0.57
5 0.03
6 -0.18
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 1 7 14 15 16 17 rings
6 5 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0050972700000001

> <PUBCHEM_MMFF94_ENERGY>
69.7704

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18049159970277119498
10595046 47 18413107260279496193
10912923 1 18130791118550495851
10968037 39 18412825811547362525
12107183 9 17692254036489873337
12236239 1 18411699868527264625
12788726 201 17417820495631574337
13073987 5 18411421670405074073
13167823 11 18413106134845395607
13533116 47 18342173336844470403
13760787 19 18272931648067375790
14251732 16 18410576227651997867
14251764 18 18411980264855267313
14341114 176 18410863148383404751
14461889 52 18261673791254626554
14528608 73 18413109493889415044
15196674 1 18339080389424236041
15242433 33 18413107264432214087
15250474 111 18271509966553606847
17834072 33 18413106164741043358
17844677 252 18338241453167071669
1813 80 17022908921299639700
18335252 98 18334863861633220251
19427546 62 18261395619745835266
200 152 18202280299753132137
20645477 70 18339924814365229454
21065198 48 18342742870945612369
21150785 3 16200151027698196828
21267235 1 18341057328146979526
220451 1 17989487433531579935
22224240 67 18261106422576266560
23081809 10 18060134311359380857
23402539 116 18131062715693438133
23402655 69 18341894108409656694
23536379 177 18410855439328506777
23559900 14 18341325708000624065
239999 70 18272376339430791846
29717793 49 17918279723163433742
300161 21 18408599275195097853
3004659 81 18410576141710700682
335352 9 18409453588348117158
33824 294 18333731300068506114
34797466 226 17489314117667286356
3545911 37 18410012156242737229
4073 2 18041285455795602146
4214541 1 18339924822923320537
42630746 31 18410856551946783734
4325135 7 18412262856497315732
474 4 18041284365316812164
5104073 3 18410014295157368697
542803 24 17418377986750185465
59755656 215 18408609154226475398
6025842 7 18411700968076341982
67856867 119 18265052612114930229
77779 3 18410856538259957139
8272917 22 18411703162725320614
90127 26 17968385524339727897
9971528 1 17894635829319799468

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
16.25
1.79
0.63
6.46
0.73
0
-2.29
-1.15
-2.01
0.1
0.09
-0.01
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.415

> <PUBCHEM_SHAPE_VOLUME>
204.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$