117640
  -OEChem-10091913103D

 28 28  0     0  0  0  0  0  0999 V2000
   -1.5257   -0.5133   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    1.6649    0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -0.5493   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -0.3448   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302    0.7655   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -1.6706   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3474    0.0194    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    0.5834    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    0.2879    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    1.3028   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -1.0052    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.0208   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -1.2871    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.2743   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    1.7783   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    0.6542   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    0.7310   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -2.4787    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -1.9579   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -1.6209   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    1.0533    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279   -0.1089    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.6246    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.3157   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4232   -1.8110    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    1.8186   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -2.2972    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    0.2661   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
117640

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
2
7
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.53
4 0.28
8 0.63
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
4 4 5 6 7 hydrophobe
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001CB8800000001

> <PUBCHEM_MMFF94_ENERGY>
44.2219

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413100667473100370
11401426 45 18335130991012518768
11471102 20 18335699464082951252
11543360 7 15357991095808925578
11769659 78 18410288112154694094
11806522 49 18410853287423323238
12032990 46 18410577313788126258
12932764 1 18334857225264747081
13296908 3 18333729126303000405
14144814 61 18272089391863424747
14325111 11 18335701671448260452
14576447 43 18410567431322021190
15375462 189 18413113878760913155
15757776 16 18186795868730062018
16945 1 18413669097593749280
17844478 74 17749398078642799057
18186145 218 18408605872291225248
190213 19 18060418023249259182
19422 9 18201726196920689639
200 152 18413382138080906253
20201158 50 18260548917786905755
20279233 1 17603586335271645259
20281407 28 18343016688016557803
20281475 54 18273216386966036586
20645477 70 18263073332091749775
21267235 1 18411427227755372135
21501925 9 18336255778723220626
221490 88 18190747629152194026
22485316 2 18412821386929285238
22646028 28 18272932743199705111
23402539 116 18410004430023748870
23402655 69 18334293132728881428
23559900 14 18342448232532215586
2748010 2 17903649823223345392
2871803 45 18188761881473008663
3248919 1 17561368374467645805
3312278 4 18410571773575694115
465052 167 17842559819524985703
5104073 3 18411418435920011600
57096353 35 18337957903742029196
57812782 119 17603583049458035812
581208 293 18335979861165295320
8809292 202 18114470057773324202
93112 12 18333724719761559029

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
7.67
1.49
0.88
1.34
0.03
-0.08
1.67
0.75
-0.15
0.08
-0.8
-0.06
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.838

> <PUBCHEM_SHAPE_VOLUME>
155.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$