5877292
 OpenBabel01122615033D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.5179   -2.0783    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -2.2264   -0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    0.2241    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    1.6356    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.0999   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    2.6894    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.9694    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.8454   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    2.1557   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -1.0877    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    0.0767    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -1.5622   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -0.3906   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229    0.7874   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.8263   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.8230    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    3.3363    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712    3.3408   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.4967   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    2.8795   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -2.0890    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    0.6653    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    0.7042   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814   -1.0191    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -1.0055   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    1.4066    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575    0.4312   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559    1.4173   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5877292

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.29
11 0.14
12 0.71
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.14
4 0.14
5 0.01
6 0.14
7 0.08
8 -0.15
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
5 1 3 5 7 12 rings
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0059AE2C00000001

>  <PUBCHEM_MMFF94_ENERGY>
20.3364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18411986875126680825
10608611 8 18335138722106599877
10967382 1 18410856581193903240
10980938 120 18410572924542533333
11471102 20 18410289199166425053
116883 192 18055076449890891077
12346645 6 18341894099429345015
12654215 9 18409731780793498148
13140716 1 18121491616669937904
13380535 76 18264203797590642763
14251717 144 18411415124869438663
14648413 74 18335706108371075491
14897335 6 18340764952944022863
15442244 35 18268714913758953921
15501101 241 18259985968096981885
16945 1 18338800129854548960
18186145 218 18271818933952536387
193761 8 18194683662100322728
20606313 2 18410572877245080599
20645477 70 18412824660343510375
20871998 22 18126567817047661286
21524375 3 18119802770814217719
21639500 275 18339345470579278541
221490 88 18336553802030204699
23402655 69 18343017805304322693
25 1 18336545035489815372
2748010 2 18194671584541321892
3060560 45 18060427901800914126
3071541 12 18411422855515334700
3071541 37 18335145318807257540
5104073 3 18408606959719818363
528886 8 18267300018224044096
53812653 166 18340767168841316032
54173680 148 17329427242686832458
63268167 104 18412268354282126017
7364860 26 18413108363758998134
7832392 63 18342173422891158543
81228 2 17836096567288960042
84936 182 18059009622127544281

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.49
2.62
0.6
9.84
0.31
0
1.33
0.07
-2.37
0
0.02
0.03
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
583.324

>  <PUBCHEM_SHAPE_VOLUME>
157

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$