16226897
  -OEChem-06192423203D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.4400   -0.8526   -1.1201 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    2.1807   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    0.1121    0.2856 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -0.7675   -0.7696 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4439    0.4640   -0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6208   -0.4070   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -1.9353    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    1.2175    0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.3418   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    1.5729    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647   -2.2676    0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.0494    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.9862    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    0.4042    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -1.1085   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    1.1595   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    0.2257   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -1.3107   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -1.6966    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -2.8195   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.6172    1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    2.1354    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770    0.6465   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.3242    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    2.0531    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    2.3039   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -2.6336   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -3.0771    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -1.3113    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -0.7508    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    1.1757   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    0.0078    1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16226897

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
19
33
28
29
32
27
35
5
41
31
14
15
13
17
42
34
25
26
7
6
22
20
38
9
30
8
23
37
36
18
12
16
10
43
4
21
11
3
2
39
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
12 0.3
13 0.57
14 0.35
2 -0.57
3 -0.66
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00F79A5100000001

> <PUBCHEM_MMFF94_ENERGY>
24.7411

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.28

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18189615119237824846
12932764 1 18340492145158581069
13380535 76 18409728486727720458
13705890 14 16988846077204796478
14251745 187 18270956972164578376
15775835 57 18340211791131268493
15852999 172 17458340836368375619
16945 1 18335431183161410314
18186145 218 18412547582853907629
18534176 82 18188504586734432370
200 152 17060062583307106374
20201158 50 18343590641855519842
20645476 183 16950568843147196522
20645477 70 18199462182736908271
21501502 16 18264766562855013665
21947302 44 18343303673752885144
22802520 49 18341344382280887439
23402539 116 18337098042599318804
23402655 69 18272370841350309317
23419403 2 13897950893875935202
23526113 38 18131359613575708384
23526114 1 18193553363640248614
23559900 14 18340501006609607838
25 1 18338807693044102360
2748010 2 17977959195283792834
2871803 45 18340756127018267183
305870 269 18042680611475611658
3071541 236 17823134695165577923
353137 74 18411409627348359527
5084963 1 18202567301783235536
53812653 166 18410300198371954882
6333449 129 18336551632712666763
7364860 26 18122623855663704939
81228 2 17901957670264608595

> <PUBCHEM_SHAPE_MULTIPOLES>
279.13
5.19
2.1
1.07
1.36
0.31
-0.07
-1.13
-1.36
0.07
0.37
0.04
0.26
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.118

> <PUBCHEM_SHAPE_VOLUME>
164.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
