16212232
  -OEChem-04272400543D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.4849    3.2814   -0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    1.3320   -0.8331 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.2795   -1.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.3965   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.5915    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    0.9922   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.5386    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712   -1.5004   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -1.8975    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    2.1305   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    1.8098    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -2.7943   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360   -2.9934    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.1234   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -0.9713   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    1.0633    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -1.1267   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    0.9079    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -0.1871    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    0.3213    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.5900   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -2.0759    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    2.6301    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -3.6528   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -4.0013    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -0.1179   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.7094   -1.4669 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0655    1.9282    0.7608 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.9371   -1.9785   -0.2947 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2095    1.6392    1.9065 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -0.3077    1.3916 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  ISO  5  27   2  28   2  29   2  30   2  31   2
M  END
> <PUBCHEM_COMPOUND_CID>
16212232

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.56
11 -0.14
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.49
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.46
30 0.15
31 0.15
4 0.09
5 0.03
6 0.36
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 14 15 16 17 18 19 rings
6 4 5 6 7 10 11 rings
6 4 5 8 9 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00F7610800000002

> <PUBCHEM_MMFF94_ENERGY>
89.1373

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18341034252337465498
10366900 7 18059847402885284248
10616163 171 18410296947393337790
11132069 177 18410579465804059921
11370993 70 18269270171014244560
11552529 35 17845653788677352562
11720765 8 16694383880059970679
12251169 10 18410572890404484036
12422481 6 18195558993921189763
12500047 106 18337950070011850652
12553582 1 17978523249060003951
12633257 1 18202572786525064352
13004483 165 17485058015266883782
13140716 1 18337964496875543833
14081887 123 18412254056441479770
14178342 30 18335132090640496546
14223421 5 18342173431660584016
14420673 8 18121217581083629146
15042514 8 18336273405137543747
15295992 7 17632284671199205592
16110190 28 17756688760259818338
16945 1 18337126596053430125
17780758 139 18262780914297440058
17804303 29 18340496590439131118
1813 80 17385443249938070430
19049666 15 18129106610965607910
20361792 2 16660359303294922884
20510252 161 18271526403403296337
21065198 57 18413386515058821264
21065199 12 18343298197854322754
21650355 55 18410008875114693385
22182313 1 17901121724311951813
23184049 29 18265618860423263060
23402539 116 18343294890914095287
23419403 2 17486187197219147737
23559900 14 18270694086528979260
23728640 28 18408605855364973315
257057 1 17979352294049540663
2748010 2 17758134609216853925
4340502 62 18127423263459928481
5104073 3 18413100672295530682
5364581 5 18198038465920051856
5706482 22 18411137996531591259
58807428 26 18265627489534878395
5924683 9 18201709708462632319
602551 16 18409167701886066362
69090 78 18343297041985731119
7097593 13 18261101929808424946
7364860 26 17547296601528124231
81228 2 18335138734405971879
84936 182 17332800552819207425
90316 7 18335988648552520233
9709674 26 18272370858603986230
9862522 239 17970057843044975485

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
7.92
3.09
0.94
8.02
0.25
-0.04
0.59
-2.5
-3.27
0.05
0.47
-0.07
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.302

> <PUBCHEM_SHAPE_VOLUME>
199.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$