20240
  -OEChem-04162413183D

 28 28  0     0  0  0  0  0  0999 V2000
   -1.4043   -0.1127    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -2.1968   -0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    1.0846    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    0.6156    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593   -0.5369    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.8082   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    0.1463    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.4808   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.0458   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -1.3219    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    0.8672   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291   -0.7918    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    1.3971   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    0.5677    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131    0.9561    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -1.3791    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -0.8733   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    2.6244   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587    1.5292   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    2.1979   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.9576    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722   -0.6820    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.1957   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3812    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.5314   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549   -1.4486    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    2.4563   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156    0.3706    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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
  4 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
  8 10  2  0  0  0  0
  8 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>
20240

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
15
8
5
6
14
11
13
4
9
2
17
7
3
10
12

> <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
5 0.28
8 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
3 4 6 7 hydrophobe
6 8 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>
00004F1000000001

> <PUBCHEM_MMFF94_ENERGY>
31.4632

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18334582351404922201
10465860 228 18128545855598036923
10608611 8 18335420102467689469
10980938 120 18335420153775084394
11471102 20 18409727344297769382
11543360 7 14620501363495575545
12251169 10 18113902680072142951
12500047 106 18129937992111820610
13081056 2 18411703162424445181
13705890 14 10952045654532010474
13922767 16 18411978027151029753
14178342 30 18121480604679843570
14252887 29 12901544616037324192
14325111 11 18411138034880367775
14897335 6 18341893017182151270
15188451 53 15864364609656539345
15196674 1 18337108965044193005
15775835 57 18413390951322188009
17802600 8 18408601461856061229
18186145 218 18202008689820454263
18522853 276 18410013226159241849
20233049 118 18201999936840960480
20645477 56 18271809076665059984
20645477 70 17632306627161920958
21119208 17 13110964219245048001
212847 35 18273494559281611168
21524375 3 18413109476567270303
21652331 79 18408886230983004125
21713013 43 12031780345364027313
22485316 2 8430305827827788955
22854114 59 18407762525856879009
23402539 116 17846775230355134693
23402655 69 18273210872560364069
293599 30 18339364166946678468
351380 180 18187364324942365569
3545911 37 18412830191617445395
4047638 21 18272938227999269746
42 15 17967254178493130867
4921388 177 15123497147600328285
5104073 3 18408885126727737795
6430166 295 18410290311331021404
69090 78 18412542128577867903
7832392 63 18341327911508341380
83771 10 8646768893859440075

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
9.08
1.73
0.7
5.05
0.12
0
-3.32
1.5
-0.14
-0.27
0.15
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.207

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$