4072379
  -OEChem-05102419323D

 41 44  0     0  0  0  0  0  0999 V2000
   -2.0157   -0.4959   -2.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -1.4743   -1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4844    0.4062    2.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.4966   -1.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    0.4998    0.6985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -0.3143   -0.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.1586   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    1.1856   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.1733   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    1.4732    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7934    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    2.2257   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -2.5323   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    2.8097    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -1.7990    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    3.5535   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498   -3.5184    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    3.8458   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2515   -3.1505    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -0.1428   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -0.3296   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -0.7257   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    0.6179    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4513   -0.5402    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    0.8033    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    0.2243    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.3177   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    2.0388   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -2.8635   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    3.0645    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288   -1.5364    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    4.3550   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -4.5673    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    4.8786    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348   -3.9120    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142   -0.2549    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.1088    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3932   -0.9938   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009    1.4054    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337   -1.6123   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317   -0.0635    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  1  0  0  0  0
  2 40  1  0  0  0  0
  3 26  1  0  0  0  0
  3 41  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4072379

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.31
11 0.31
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.09
21 0.54
22 0.08
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 0.4
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.52
40 0.45
41 0.45
5 -0.62
6 -0.41
7 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
6 20 22 23 24 25 26 rings
6 5 7 8 9 10 11 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
42

> <PUBCHEM_CONFORMER_ID>
003E23BB00000001

> <PUBCHEM_MMFF94_ENERGY>
102.5863

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.424

> <PUBCHEM_SHAPE_FINGERPRINT>
11049842 53 16916804958408436543
114674 6 18040154002738619610
11545043 162 17168142308986166125
12107183 9 18125164836242556953
12236239 1 17917710236164325004
12422481 6 17986397676792297721
12553582 1 18338790101533616254
12616971 3 18343303661152819883
12633257 1 18408885131112862115
13140716 1 18121209046835165132
13533116 47 18333739022324466555
13583140 156 18262231119660060671
13785724 45 18054520101228902870
13911852 28 18119523241706307282
14341114 328 18060139855845921683
14739800 52 17345458470122623464
14790565 3 18191866932828670260
14849402 71 18339081596764110416
14950920 106 18265073413252819075
15142526 21 17838331140052579376
15250474 111 18201428238261099599
15475509 8 18059310798862630940
15475509 84 18128819646736597400
15842332 3 17987785436333292407
15950262 2 15839284835274158720
16992787 43 18409459090190479004
17818456 19 17632302211766390913
1813 80 18269561533470238902
19377110 9 18059016215424413579
20511986 3 17988914609264027641
20642791 268 18202274793362361620
20715895 44 17842005386491809721
20739085 24 18342459188793665398
21033648 29 17313653936990696357
21049683 271 18187093836802981620
21065198 48 18273213127618635071
21065201 7 16009295523021226263
21344244 78 18272360941192086992
21421861 104 18343026575200357424
23845131 108 17974844287664190842
24771293 8 18200580498227378264
25147074 1 17988354966740918431
3178227 256 18261114114994841936
341906 21 16415481549713878795
3421961 26 18335698321753434816
3633792 109 18337092511852729239
3737641 26 17979072687542645206
38570 142 18125177158430259372
474 4 18267301113256231060
5104073 3 18340218466133114691
67856867 119 18343578577397945545
6823239 73 15791740714820526173
86090 222 17241063015209875595
9841814 1 18337962203257668790

> <PUBCHEM_SHAPE_MULTIPOLES>
502.52
12.58
3.96
1.47
17.96
1.61
0.1
-3.49
-5.58
-8.08
-0.08
2.21
-0.17
-1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1133.531

> <PUBCHEM_SHAPE_VOLUME>
262.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$