69124105
  -OEChem-04252409593D

 41 43  0     0  0  0  0  0  0999 V2000
    2.5129   -1.7131   -0.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    3.5029   -0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    3.2986    0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    1.3717   -0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    3.3498   -0.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.6819   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    1.2365   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    0.6268   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895    2.7780   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    2.7102    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -0.8147   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -0.5626   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    1.0954    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.4864    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -1.2833   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    0.3746    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932   -1.5847    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -0.9836    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823   -2.6077    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646   -1.8092    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -3.0188   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589   -3.1309    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -4.0040   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    0.8194   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -0.3749   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -0.9491   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.9837    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    0.9641    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    4.3642   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -2.2051   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807    0.7425    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1374   -0.8976    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -2.0975   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762   -3.3372    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2320   -3.1511    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401   -2.1216    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828   -1.5048    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -4.0489    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -5.0260   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927   -3.8603   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -3.9020   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  3  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69124105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
14
6
15
18
19
16
21
20
10
4
9
12
8
5
3
13
11
7
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.28
10 0.62
11 -0.14
12 -0.15
13 -0.15
14 -0.11
15 -0.15
16 -0.15
17 0.14
18 0.09
2 -0.57
20 -0.15
21 -0.04
22 -0.15
23 0.18
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
37 0.15
38 0.15
4 -0.48
5 -0.49
6 0.44
7 -0.12
8 0.12
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
5 1 18 20 21 22 rings
6 4 5 6 7 9 10 rings
6 8 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
041EC00900000001

> <PUBCHEM_MMFF94_ENERGY>
63.3941

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18187084004747862419
12107183 9 18268156349399886449
12422481 6 17913228481257535361
12553582 1 18340482279634682646
12990986 174 17976535014589252114
13140716 1 18268424625219389888
13533116 47 18337112371433267915
13785724 45 18198641955626758591
138480 1 18410854348011220044
14790565 3 18193841681086379228
14844126 61 17686047297952318610
14848160 33 18334565845946226583
14863182 85 18118409672671378244
14866123 147 17905324023176944755
15042514 8 17761773962165163464
15422964 175 18196926670068298646
15927050 60 17835800082261496636
17138139 8 16763638865469880943
17492 89 18411139143246083651
1813 80 17677062234821565549
1979834 28 18201715162997446650
19930381 70 18408885165783785211
20291156 8 18337107839646398706
20645477 70 18262509411775821685
21197605 99 17759247684014676251
21285901 2 17604133943944816133
21344244 181 17983886603236254372
21421861 104 18341341058197623153
2255824 54 18265336286262459524
23184049 29 18265892458714899892
23559900 14 18339350886158797425
3117164 225 18197517146857452265
33824 294 18265332996122078400
3421961 26 18409727387094474641
345986 75 18060146461684893905
5104073 3 18341338868402593353
5309563 4 18410292506128381631
56633871 153 18053953857552276947
6433294 58 18191872434080162523
6823239 73 17987249832753538998
7097593 13 18342739581006009617
7808743 9 10518541235219825970
7970288 3 18262513676378738642
79837 15 16684838022743754825
86090 222 17169287025277232739

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
9.3
5.14
1.02
9.41
0.51
-0.04
-8.32
-2.66
-4.17
0.3
-0.1
-0.75
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.615

> <PUBCHEM_SHAPE_VOLUME>
242.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$