5819
  -OEChem-04252402083D

 35 36  0     1  0  0  0  0  0999 V2000
    0.1456   -0.7021   -3.2374 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.5402    2.5616 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -0.2322   -0.4190 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    3.3285    1.1090 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.8017   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    2.1698   -0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952    1.8399   -1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    2.3590    0.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    0.6242    1.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.8508    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    0.5785    0.7604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5991   -1.1048    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -1.5827    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -0.8548   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.5708   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.0897   -1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -1.8174    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040    1.5710   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.7591   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.4555    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -0.9539   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.0980   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.5074    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    1.3287    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -1.0719   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434   -1.5837    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.9214    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -1.7676    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -0.4826   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    0.0053    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949    0.2563    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.6444    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -1.9213   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.8182   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199    2.0536    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  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 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5819

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
14
22
4
5
20
21
11
9
16
12
10
2
19
23
17
13
6
15
18
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.14
11 0.33
12 -0.14
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.08
18 0.66
19 0.08
2 -0.08
20 -0.15
21 -0.15
22 0.08
23 0.08
24 0.08
28 0.15
29 0.15
3 -0.08
30 0.36
31 0.36
32 0.15
33 0.15
34 0.5
35 0.45
4 -0.08
5 -0.17
6 -0.65
7 -0.57
8 -0.53
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
3 6 7 18 anion
6 12 13 14 15 16 17 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000016BB00000001

> <PUBCHEM_MMFF94_ENERGY>
69.0987

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.029

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17972020454231449901
10165383 225 17821449036861445606
11763715 3 17399250023354042990
12236239 1 17275107258428813414
12596602 18 15575007199035956725
12633257 1 17532081877360907868
12788726 201 18340488838556113552
13103583 49 14562539453318960509
13149001 5 14763768871103977471
13402501 40 18410011026814479673
13544653 18 10953457423204011331
13583140 156 18341904021015457815
14178342 30 17313115167698377131
14279260 333 18267584616480956702
14466204 15 18410004417175816040
14739800 52 18189041024129029577
14790565 3 17476075104970475696
15209294 21 18040434369766669999
15238133 3 18335707169802945492
15295992 7 18336552736593030810
15475509 84 17393590398934442025
19930381 70 16540721743423659219
20511986 3 17274528937129973730
20723712 36 16950291693107653143
20739085 24 16733550386173254683
21033648 29 17967251983981360665
21279426 13 18411422804598024524
21475661 188 18408880758920368945
21709351 56 18059853999527796454
23227448 37 18342173418791402519
23402539 116 13686303469704314790
23419403 2 15232405212402377215
2838139 119 18202561757112565429
3633792 109 16056052246871964262
392239 28 18115322171491007707
4325135 7 17989207058514870511
469060 322 16038016270257117290
5081480 168 16627182489199555045
57724786 102 18190180268948023868
5895379 119 17626098646792586137
5951187 136 17262998057784145413
59755656 520 18186519920997011938
633830 44 18335411413822767622
9981440 41 16905225185956029032

> <PUBCHEM_SHAPE_MULTIPOLES>
513.19
11.91
3.12
2.21
1
1.93
-1.06
6.08
0.27
0.34
1.7
-0.58
-1.26
1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.297

> <PUBCHEM_SHAPE_VOLUME>
318.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$