4232769
  -OEChem-06191300343D

 38 40  0     1  0  0  0  0  0999 V2000
   -3.1595   -1.8938    1.1478 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -3.1442   -1.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    1.1241    0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -1.2389    0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.6345    1.0178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3911    0.5777    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -2.8916   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -2.4737   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -0.6438    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -0.8609   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    0.1661    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.6158    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    0.6736   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -0.2674   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    0.7599    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.5432    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448    2.7496    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    1.8075   -1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    2.8455   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    0.4270   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309    0.7586    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -0.4186    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -2.7210   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -3.9506    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -1.4245   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.3547    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    1.5541    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159   -0.1174   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -0.4275   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    1.3876    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    3.5578    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    1.8809   -2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    3.7278   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655   -0.6608   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    0.7405   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.2481   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    1.8378    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    0.4635    1.1450 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
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4232769

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
7
5
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.46
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.48
5 0.67
6 -0.14
7 0.29
8 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 1 4 5 7 8 rings
6 6 12 13 17 18 19 rings
6 9 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0040964100000002

> <PUBCHEM_MMFF94_ENERGY>
71.2546

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17906772161452848149
105312 117 18411702058797276532
11101153 10 17900268803710071052
12107183 9 18117549627509336274
12173636 292 18341903935400584745
12403814 3 18267031737329026475
12500047 106 18341891896686102474
12616971 3 14476972224540604976
12730499 353 18123478181337447249
12788726 201 18115855455805258563
13583140 156 17167580479502725153
14142880 1 18259985964160892549
14251751 93 18408887369133403034
14251764 30 14260200251386856973
14508225 48 17982721171960126735
14713325 29 18408610283201857891
17093844 174 18411411839878963952
17357779 13 18055899138456041135
1741750 31 18410008793299038961
17844677 252 18336833112781033532
20645477 56 18341338854800155696
21279426 13 18200605692368782894
21524375 3 18190733138354329171
22182313 1 18200331956263769502
22907989 373 18339355400396019461
23402539 116 18265051521182661295
23419403 2 17341856315590392191
23557571 272 18411707616221122076
23559900 14 18058457509120447942
238 59 17907004085634412853
25 1 18055637218159187945
350125 39 18412547613093005427
474 4 18051685547799825113
559249 180 18410291394507097874
6327066 14 18188767245586663437
6442390 28 18267317447834249659
7808743 9 18261392213214972452
81228 2 18263084469558854131

> <PUBCHEM_SHAPE_MULTIPOLES>
419.3
9.58
3.23
1.35
18.63
0.96
0.04
-5.8
0.18
-4.92
0.71
-0.68
-0.23
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.135

> <PUBCHEM_SHAPE_VOLUME>
236.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$