63723689
  -OEChem-04252405253D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.3773   -2.2575   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.0021   -0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    0.0493   -1.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.4389    0.6887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    1.4416   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    2.2224    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914    1.1494    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -0.1141   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -1.0590   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.3066    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -1.2521   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    0.1679    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -1.1021   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -0.7157   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -1.1697    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -0.0301   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -0.8159    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.3729   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    0.3650   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.7102   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    1.6384    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    2.6678    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    3.0041   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    2.2890    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -2.2473   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512    0.2640    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2269   -1.9799   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.7807    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.1585    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.9889   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286   -0.5061   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382    0.6977   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184    1.6735    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251    1.1032    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  2  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63723689

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
26
29
23
16
31
21
28
2
25
22
24
6
9
27
30
3
11
19
17
18
8
14
20
5
15
10
7
13
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.4
15 -0.15
16 -0.14
17 -0.15
18 0.16
19 0.41
2 -0.48
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
33 0.36
34 0.36
4 -0.99
5 0.3
6 0.14
7 -0.14
8 0.12
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 2 5 6 7 8 rings
6 3 14 15 16 17 18 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03CC58A900000001

> <PUBCHEM_MMFF94_ENERGY>
60.428

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.607

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18334859424715316103
10090160 65 17749106690417599115
10366900 7 17775275046189934851
10498660 4 18340488859150130805
10730089 173 18412827993148077716
11132069 177 18411141294955600903
12107183 9 17469312643879265024
12236239 1 18113336410066933686
12390115 104 17987532415815877121
12403814 3 17749109955362786525
12507557 5 17894631465606854197
12596602 18 17676483977942480472
128620 24 18272373053015425405
12916748 109 18413113853101768302
13214271 11 18343300362528240063
13533116 47 17749946670599938186
13897977 58 18412545401242551777
14341114 328 18334012765869421115
14739800 52 18269537469301327344
14787075 74 18412259566594422025
15196674 1 18410012096054971458
17492 89 18189333464189700923
18186145 218 14117506624017441950
18522853 276 18408042909395048788
200 152 18040434395446517159
20510252 161 18272374131015410473
20511986 3 18114164321016539717
20715895 44 17537989274444422637
21065198 48 18188206498977084890
21267235 1 18335431170229197983
21618674 57 13334732423019432197
21652331 79 18410290307115344360
23227448 37 18129094705300568980
23402539 116 18342171189292036478
23557571 272 18060144231932085324
23559900 14 17981323391659245415
26918003 58 16660368086366009825
2916195 48 18201714089761531248
300161 21 18259979358247762573
34797466 226 17561090236480460396
34934 24 18338513029035033541
351380 180 18411419527195333092
3545911 37 18334861597778915774
4340502 62 16805326595438750595
4409770 3 15662523540003146902
474 4 17459198528858511092
474229 33 18411700993339555095
5104073 3 18335141929845907651
542803 24 17203612575066667128
67856867 119 18115028635618999164

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
11.53
1.82
0.85
5.18
0.18
-0.04
2.39
0.81
-0.89
0.19
0.67
-0.01
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.294

> <PUBCHEM_SHAPE_VOLUME>
201.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$