11953937
  -OEChem-12282200473D

 51 52  0     1  0  0  0  0  0999 V2000
    1.4484    2.1905    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -0.0058   -0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -0.7570    1.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    4.0826    1.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -1.3371    1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    0.7804   -0.4504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7852   -0.2352    0.2473 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5180    0.9464    0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4890   -1.7187   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    2.1911   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    1.0118   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -2.2013    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    2.9633    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    0.1695   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.0440    0.1119 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3483   -2.3538   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -2.1740   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    2.7753   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -2.5925    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    0.4051   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710   -0.8255    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -1.0165   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942   -2.1324   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -0.1326   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236    1.0103    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    0.4677   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402   -0.0743    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    0.1822    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -1.8577   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -2.4117    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    1.8408   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -1.2374    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -3.1324    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -2.7196   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -1.8671   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    2.2076   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    3.8251   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -1.7495    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -2.9253    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -3.4173    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    0.5972   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    1.2611   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -0.4751   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    0.0477    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -2.1689   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -2.0024   -2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -3.0946   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -0.2348   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005    1.9486   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837    1.1037    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349    0.8954    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 44  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  2  0  0  0  0
 11 31  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11953937

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.12
11 -0.29
12 -0.28
13 0.71
14 -0.28
15 0.42
16 0.14
17 -0.29
18 -0.3
19 0.14
2 -0.43
20 0.14
21 0.71
22 -0.12
23 0.14
24 -0.29
25 0.14
3 -0.68
31 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
44 0.4
48 0.15
5 -0.57
6 0.14
7 0.28
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 23 hydrophobe
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 1 6 8 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00B6671100000001

> <PUBCHEM_MMFF94_ENERGY>
66.1539

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17967250884174658566
10366900 7 18187641453449044007
104564 63 18339090284965543504
10906281 52 18194404622497046472
11578080 2 17630581510471202753
12553582 1 18340214071648256234
12596599 1 17846510260948525991
12788726 201 18264489481561489768
13140716 1 18265325286851000194
13899415 154 18339935869541964329
14178342 30 17976532815876615840
14787075 74 18334577958001797918
14790565 3 18337402633138073892
15210252 30 18114472244307394964
1601671 61 18342177752181340943
16752209 62 18334297531228819628
17357779 13 18335691715946040887
17492 54 18261404389916047190
20832881 197 18412548716677833433
20905425 154 18267019466696976718
21421861 104 17897442787815927067
21641784 216 18042988517992825388
22393880 68 18267573775577339775
23557571 272 18198058075970402742
23558518 356 17977113357720844642
23559900 14 18129095791737527265
23566358 2 18192430770852897711
2748010 2 17760373592589521782
2871803 45 18334862684331866814
3014063 31 18411699850777982021
34797466 226 16702300191437491243
350125 39 18264212422575900766
352729 6 17402314985378253181
3680242 22 18114741512665219019
463206 1 18410571807661736591
484985 159 14466057131909142204
532947 4 18125439958477456512
6443956 14 18411699889532940493
70251023 43 18051703148096451379
7164475 11 18266463096923421334
81228 2 17903092039999705483

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
9.2
3.75
1.38
6.35
2.38
-0.02
-2.98
2.49
-0.48
-0.74
-0.37
-0.22
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.388

> <PUBCHEM_SHAPE_VOLUME>
276.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$