44296147
  -OEChem-04232414573D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.3271    2.7633   -0.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    2.3283    0.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    0.2578   -0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -0.3605    0.1318 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4830   -1.7617   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    0.5354   -0.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6121   -2.6467    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -1.9522   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -0.5490    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -0.0188   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939    1.9590    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.3493   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178   -0.1938    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.8547   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -0.6992    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -1.0298    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -1.5700    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    4.1419   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -0.4520    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -1.6936   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -2.2579   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.6126   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -3.6053   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -2.8657    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -2.5483    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041   -1.8909   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    1.1828    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.6045    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -0.0548    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -0.2187   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    0.0648    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -1.1101   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -0.8311    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477   -2.6621    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120   -1.1769    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552   -1.2855   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    4.6678   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    4.5822   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    4.2420    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  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
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44296147

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 0.14
18 0.28
2 -0.57
27 0.36
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
4 0.27
6 0.2
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 10 12 13 14 15 16 rings
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A3E7D300000001

> <PUBCHEM_MMFF94_ENERGY>
33.3304

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18336267842912198254
11578080 2 17200757139275267953
11582403 64 15952376228650396213
12236239 1 17632301210949560731
12363563 72 18334862696863626482
12532896 13 17401482646069685788
12553582 1 18413102875060261270
12788726 201 18048025273210923545
13134695 92 18336826493524137829
13140716 1 18053660274993972674
13583140 156 13829551082775892542
14787075 74 18114748239137885362
14790565 3 18050015681469137028
15375462 189 18201998841397556666
15422964 175 18409450258530209102
15906896 17 17835233446350279789
16945 1 18341325703473190606
1813 80 18200891607508000454
18785283 64 17974009745343212401
19591789 44 17326627297808853116
20097449 115 18410575080399974508
20361792 2 18341610408302439175
20645477 70 18190454047032012395
20671657 53 18411705400134100419
21041028 32 18410859862881564605
21061003 4 18410293609865950263
21296965 67 18410011009475828751
2255824 54 18124320664150862701
23175994 123 18334016094769664623
23526113 38 17822014249951188011
23558518 356 17971763168621111930
23559900 14 18265331905717330739
23598288 3 18052250692355103286
23598291 2 17987796461598529215
23728640 28 17255954572598969618
2748010 2 18266715004918608972
3091708 16 9066836228703601344
31174 14 18190462851683015439
3286 77 18260832661102473591
3729539 64 17610657415331814588
458136 41 17686355565024490389
57672749 33 18270398416073698096
6443956 14 18408042931165193397
7364860 26 18193559097648558929
77492 1 17560241452379763663
81228 2 18118120277637894928
9709674 26 17837766730089507950

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
6.97
3.5
1.04
1.45
4.53
0
-6.53
-0.82
-1.08
0.12
0.66
-0.1
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.5

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$