5281832
  -OEChem-09042102423D

 36 38  0     0  0  0  0  0  0999 V2000
    3.8071   -1.1122    0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    1.6391   -0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -2.5726    0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119   -2.5812   -0.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    1.4526   -0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    0.8406   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -0.5587   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3683    0.7573   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -0.6441    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -1.3577   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.2176    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    1.5538   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -0.4832    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    0.9011   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    2.8777   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219    1.3875   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -1.3841    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961    0.6538    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -0.7305    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -1.5092   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    2.0876    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    2.6390   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    3.1870   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    3.4880    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    3.1315   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    2.4680   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -2.4656    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490    1.1702    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6594   -1.2979    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -2.9693    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -0.6367   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -2.2169   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -2.0018   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    2.6531    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    1.2370    1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    2.7447    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.4
11 0.08
12 -0.15
13 0.08
14 0.08
15 0.37
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.28
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
4 -0.57
5 -0.57
6 0.1
7 0.09
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0050982800000001

> <PUBCHEM_MMFF94_ENERGY>
100.2546

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.644

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289185901974748
10967382 1 18337110163033756261
11132069 177 18335135423181644777
11471102 20 18410008849254842125
11578080 2 16986863790573186371
12011746 2 18336830784185897607
12236239 1 17917992789784423527
12403259 226 18338231557805040820
12403259 415 18336263461940191397
13140716 1 18336822082740612786
13583140 156 14764054632795354591
13675066 3 18336829783416078995
13862211 1 18409163281863980959
14178342 30 17907283700479035458
14223421 5 18336825273631982797
14790565 3 18337121128133372492
15196674 1 18410575097922494697
15536298 74 18413108372454460236
16945 1 18336538305307613574
17804303 29 18410860923374048244
1813 80 17167860889242988316
18186145 218 18334572421435148686
19591789 44 18410013199977916454
19784866 170 18336264642961102752
200 152 18131630071861155775
20510252 161 18342457041083398065
20645477 70 18272370853992377950
21267235 1 18337402573493399451
21452121 103 18343013424405915496
221490 88 18409455769173515018
22182313 1 18261940878164871668
2334 1 18192713560073808646
23402539 116 18341042034211225605
23463225 33 18334860524005417301
23559900 14 18412825785466575684
2748010 2 18409167739854891886
2871803 45 18334292046170545247
3004659 81 18117290168810031910
335352 9 18338237055046402655
34934 24 18338228392123694435
350125 39 18410013217748570780
495365 180 17561359621778009722
5104073 3 18410576188754557027
59554788 170 18411421687316086852
69090 78 18412822508163740791
7097593 13 17319560289747902123
7364860 26 18343019969788426614
8809292 202 18260274040090964875
9709674 26 18338239378666232155

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
8.87
2.75
0.77
0.7
0.23
-0.04
0.23
-0.87
-0.95
0.08
-0.47
0.17
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.088

> <PUBCHEM_SHAPE_VOLUME>
217.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$