66868
  -OEChem-05112409083D

 38 42  0     0  0  0  0  0  0999 V2000
    0.4127    1.9875    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    0.3925   -0.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.3778    0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.9246    0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    2.9233   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683    1.6350    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    2.5349   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927   -0.5912    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    2.8279   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    4.1923   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    1.4388    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    3.9625   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    0.0492    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.9486   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -1.9662   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    0.4787    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -2.5325   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -1.6106    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -2.8849   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.7931    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -0.1129    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -3.9440   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -1.4132    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -4.2203   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    3.7439   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    1.0100    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    0.2196   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    5.1539   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424    2.2175    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    4.7042   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478   -0.4354    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    2.5231   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -2.6086   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -3.7211    0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    0.3790    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -4.6724   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -2.2112    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -5.1599   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66868

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.6
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.11
16 0.42
17 0.17
18 0.17
19 0.42
2 0.03
20 -0.14
21 -0.14
22 -0.15
23 -0.15
24 -0.14
25 0.15
26 0.4
27 0.27
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.62
5 0.1
6 -0.2
7 0.1
8 -0.2
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 acceptor
1 4 acceptor
5 1 5 7 10 12 rings
5 2 6 8 11 13 rings
5 3 16 18 21 23 rings
5 4 17 19 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001053400000001

> <PUBCHEM_MMFF94_ENERGY>
76.3645

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.75

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17905046945951599104
10708813 3 18341622485908679225
10967382 1 18410573950791732256
1100329 8 18338517563639595012
11513181 2 17842848986413064278
12038231 1 18410854382107214248
12553582 1 18410007711062492164
12645989 146 18199466562934748183
12838862 33 18266157492272334976
12838863 1 18049129251684457951
12978246 48 18266178524842715241
13122387 1 17906170650792309448
13140716 1 18410575127623301643
13402501 40 18266741281374901761
1361 2 18410852153805119441
138480 1 17186440140365795151
14114207 22 16102106506412955283
14114211 80 18126313911149005695
14117953 113 18267019466501856517
14178342 30 17908410704060987720
14251757 5 18266199308822833870
14725015 67 16460231346478594329
14765038 42 18200051597957645384
14784336 7 17988073517903685961
14790565 3 18338530659433627028
14931854 50 16680626901434563677
14940714 1 9270089736168445420
15328829 1 15826949585662901159
15403338 16 16952796256358193347
17093844 170 17833822781722198824
19319366 153 17894639175347626018
19591789 44 18410576145525275788
19930381 70 18265895757481729243
20775438 99 17119680444823667471
20905425 154 17692535515751072839
21796203 349 18046946794397303480
21857420 4 15599393065786348861
22113638 7 18410569608632582653
238918 7 17910935964885605194
3882209 13 17549500405035459838
5309563 4 18337116644656507273

> <PUBCHEM_SHAPE_MULTIPOLES>
473.98
6.72
6.5
0.66
0.09
0.09
0.01
0.02
1.1
0.04
-0.92
-0.08
0
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.739

> <PUBCHEM_SHAPE_VOLUME>
243.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$