133063
  -OEChem-06191315203D

 40 41  0     1  0  0  0  0  0999 V2000
    2.6223    0.4113   -0.5826 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    2.7101    0.3944 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    1.5776    1.6140 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    2.5529   -0.2163 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -0.2015    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -0.4221   -0.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    0.8187   -1.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    0.9103    0.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.2595   -0.1629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4075   -1.5352    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -0.1500    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684   -2.7685   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5285   -1.4270    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.6656   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -1.3814    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    2.1312   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -3.8281   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.5454    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    3.3419    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -3.7680   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    4.6305   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    1.8679    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -0.3209   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -1.5984    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865   -1.5297    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    0.1141    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    0.6323   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -2.9150   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -3.6489    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    0.8184   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    2.3038    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    2.0846   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -4.7900   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -2.5306    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    3.2302   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    3.4155    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850   -4.6760   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    4.7961   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    4.6041   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    5.4853   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133063

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
34
8
18
23
11
15
32
19
38
37
16
21
22
28
25
14
20
9
30
36
17
4
27
35
10
33
29
31
1
13
24
12
6
39
5
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.38
11 0.14
12 0.14
13 -0.14
14 -0.14
15 0.08
16 0.27
17 -0.15
18 -0.15
2 -0.34
20 -0.15
22 1.13
3 -0.34
30 0.36
33 0.15
34 0.15
37 0.15
4 -0.34
5 -0.27
6 -0.65
7 -0.65
8 -0.9
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
6 13 14 15 17 18 20 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000207C700000002

> <PUBCHEM_MMFF94_ENERGY>
27.9405

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.557

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18194395813270786655
10967382 1 17834395622816750947
1100329 8 17977665303514652299
11582403 64 17128979959478155152
11725454 13 17129839842095585090
12107183 9 18263346050605648944
12173636 292 18410854403904051367
12403260 363 18338220639813720442
13140716 1 18263360287673317283
138480 1 17402048899058679209
13965767 371 18042675109649294848
14508225 48 17261583496713151055
14790565 3 18336273332318116244
15081414 286 17405150621513291355
15210252 30 17036995623735476975
15420108 30 18052789508813610746
15961568 22 17331114413315571688
17980427 23 17837455632433518027
18186145 218 18058186079401991594
19930381 70 15816217312581335105
20028762 73 12790619917439572413
20510252 161 18198067082437668891
20567600 299 17764578829355355997
20621476 13 17544754534934872749
21524375 3 18333452066400286954
21860390 5 17478886096122999869
23402539 116 17766553934433019494
23419403 2 15897793808030146267
23557571 272 17551529059786124462
23558518 356 18261391092840223811
23559900 14 17984150524686835262
238 59 17539368113306025765
350125 39 18410300202630524963
469060 322 18049462610261321939
474 4 17689715264953844617
5939293 188 17761206614345007875
6443956 14 17329430541173963861
7808743 9 18265900348649567504
81228 2 17619362334118264746
84936 182 18269832025846139393

> <PUBCHEM_SHAPE_MULTIPOLES>
412.19
7.1
5.92
0.88
6.21
0.48
0.07
7.45
0.27
-0.34
-0.03
-0.46
0.44
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.811

> <PUBCHEM_SHAPE_VOLUME>
239.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$