644007
  -OEChem-05122419123D

 40 42  0     1  0  0  0  0  0999 V2000
    0.4041    0.8853   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -2.6616    0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -1.3493   -1.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    0.0887    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.0314   -0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -0.3301    0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2557    1.4679   -0.9436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5844   -0.3521    0.5353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7244    0.7990    1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    1.9960    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313    1.6160   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    0.9971    0.1076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0798   -1.4875   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.4160    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.3484    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -3.8308   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -0.6136    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    1.2493   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -0.6775    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885    1.1853   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    0.2219   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -1.2953    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    1.9385   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -0.5828    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    1.0216    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    0.5371    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    2.3051    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    2.8563    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    1.1557   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    2.6764   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    1.7013    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -0.0865   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977   -4.6959   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -3.9638   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -3.7577   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889   -1.3217    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0168   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -1.4281    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    1.8873   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    0.1725   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644007

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
12 0.28
13 0.66
14 0.63
15 0.09
16 0.28
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
3 -0.57
32 0.36
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.9
6 0.27
7 0.27
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 15 17 18 19 20 21 rings
8 5 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0009D3A700000001

> <PUBCHEM_MMFF94_ENERGY>
54.1009

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338238279629643950
11315181 36 17060339626621346688
11405975 8 18340764936149392864
12173636 292 18409720777023917588
12236239 1 17967534566595559413
12346177 29 17988353870886123214
12403814 3 18113899359872746637
12500047 106 18413668024105132786
12592029 89 18263087625805896402
12714826 92 17986680470155279906
13583140 156 17167860859404816669
14115302 16 18343585140350729400
14142880 1 11675144931421890863
14251751 93 18333730238583817098
15042514 8 18265621068696498715
15309172 13 18411135806003428785
15375358 24 16845568725874684904
16752209 62 18268690857473399887
16945 1 18338505452354183329
1813 80 11314604064772560491
18186145 218 17560794424818545881
192875 21 10447929460317094026
20645476 183 18407755936902507634
20871999 31 18339922722647149254
21033650 10 17273723995238751160
22224240 67 18343027679687292161
22907989 373 18197211675297033167
23402539 116 18131346371780649616
23402655 69 18186805790463270396
23419403 2 13245878693850927987
23557571 272 18057028319591304016
23559900 14 18130787876578278416
3729539 64 17908730344465432670
4175511 318 18408322194006977868
5104073 3 18114181947631401776
559249 180 18335977585102050170
58051976 100 18337675312390215382
59755656 215 17775563131369357639
633830 44 16950563307477488856
69090 78 18333730204366249912
7226269 152 17775281617505819832
74978 22 18270394013821968376
77779 3 17894633638923693648
81228 2 17979612848277547259
90525 40 18261385624702770783

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
9.21
2.56
1.24
9.02
3.02
-0.17
-3.18
0.18
-2.19
0.81
-0.16
-0.12
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.537

> <PUBCHEM_SHAPE_VOLUME>
220.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$