19241
  -OEChem-03112018543D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.0194   -1.3619   -0.2416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -1.4339   -1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -2.5753    0.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -0.4291    0.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    1.2549    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.9136    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.2858   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -0.3391   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3906    0.5971    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -0.5007    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    0.6052   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788    0.3069    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.4129   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    1.2637    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    2.2811    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    1.2169    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    0.9981   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    1.6329    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359   -0.7476    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    0.3420   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -0.6098    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0749   -0.1038   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334    0.5130    1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679    1.6110   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -1.2337    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    0.7395   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0405    0.1923    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    2.1587   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.8930    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19241

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.45
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.65
21 0.42
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
4 -0.91
6 0.36
8 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
1 9 hydrophobe
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00004B2900000002

> <PUBCHEM_MMFF94_ENERGY>
8.5979

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17202770285194770033
10618630 7 10881393236264917440
12138202 97 17131550656344799462
12251169 10 17458344147640090888
12616999 72 13110959838151851444
13538477 17 18189334735404191050
14252887 29 11386369227229988492
15775835 57 18343298175830833912
15848700 24 11530481151198979137
15885798 251 11458421336831842143
15906896 17 18195527223336268782
18186145 218 16415484835121208601
20231682 184 18411986844887609167
20361792 2 8718825358009596681
20724930 37 17894629240776819385
20767249 442 18343302586862551584
21524375 3 18342740710566408790
22620623 9 16557617728486729295
23402539 116 17489576883644889404
23402655 69 13830137190997580688
23557571 272 16987427814236542231
23590187 173 18272368625247469753
23590187 302 13039184788679636401
276578 36 18413107242988954730
328317 168 18202279238442886641
4047638 21 17418372502087485008
449060 62 18341898454979857289
4990 188 15841552972610186493
6333272 397 18408326587985271009
7364860 26 18127974104998565983
81539 233 18410009897422294567
83771 10 8502657003996597264
94968 8 10447922871441668277

> <PUBCHEM_SHAPE_MULTIPOLES>
275.24
8.05
1.78
1.13
9.58
0.9
-0.2
-4.24
1.33
-0.41
-0.12
-0.65
0.11
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.445

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$