68285686
  -OEChem-04252422143D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.2722    0.5767    0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    0.2543    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -3.1670   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    0.3455   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.2970    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.3007   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.2676    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    0.2711   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -0.8256   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    1.5874    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -0.7547   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    0.2500    2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    0.2574   -2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    1.6582    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    0.4871    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -2.1193   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.3067    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    0.3134   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    2.5114    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -1.6667   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -0.6366    3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    0.2262    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324    1.1464    3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    1.1558   -3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    0.2327   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -0.6272   -3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    2.6328    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 17  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68285686

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.07
11 -0.15
12 -0.15
13 0.14
14 0.14
15 -0.15
16 0.18
17 0.48
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
28 0.15
3 -0.56
6 -0.15
7 -0.15
8 0.17
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 4 6 7 8 9 rings
6 5 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0411F4F600000001

> <PUBCHEM_MMFF94_ENERGY>
45.4453

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18273209820541198825
11582403 64 16623148432349810496
12236239 1 17676206874820405348
12633257 1 18127384913090086744
12788726 201 17680158665772033043
13140716 1 18267020734334886305
13538477 17 18040997400870574938
13544592 145 17846506919368634415
13581323 91 18335129891020999177
13760787 19 17095533932410352075
15219456 202 17275100656362141016
15309172 13 18409176502057596241
15342168 16 14780696956657132966
15375358 24 17846490478460698168
15375462 175 18410302414379998075
15669948 3 18189339128892107798
16752209 62 18263927803319652047
16945 1 18410855498814554951
1813 80 16879620480891665914
18186145 218 17846223219799480281
19049666 15 17703236113510581736
19422 9 17385723625107812515
20028762 73 17985552402060853039
20279233 1 17704072910510243660
20510252 161 18272651225468793001
20600515 1 18341883143058002561
20645476 183 17676780880236008983
20645477 70 15430029942161671640
22112679 90 17895747512884891956
2255824 54 16370724816724998640
23048698 100 16877665655927010821
23366157 5 17753618932036309139
23402539 116 18272072925270158789
23493267 7 17895778268813610147
23526113 38 17560258928733781150
23557571 272 17986673877142746450
23559900 14 18273220807114950140
23598291 2 17458343061192868998
2748010 2 17975414612514354733
3286 77 16558758875169003228
34934 24 17677060156178979980
4072396 5 18188478095987983009
43471831 8 18336823087884376691
45790113 50 15864066542340201853
465052 167 17603877723665722179
495365 180 17275378794323433390
4990 188 17560803204206101589
633830 44 17917427601720952913
69090 78 17274815870492951839
7364860 26 17983573009914244343
77492 1 17676204688650299232
81228 2 18054223508230982723
81539 233 18114180775205328519
8272917 22 16515965869999779449
88987 49 18338795731887146198

> <PUBCHEM_SHAPE_MULTIPOLES>
341.76
7.77
1.81
1.65
3.97
1.68
0
-2.29
0.01
1.25
-0.01
-3.23
-0.27
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.842

> <PUBCHEM_SHAPE_VOLUME>
190

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$