1901377
  -OEChem-04252400463D

 28 29  0     0  0  0  0  0  0999 V2000
   -3.6608    0.2340    1.2871 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -2.3842    0.2647 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    2.2336    0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -1.6317   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    0.1228    0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -1.7795    0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    0.3688    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    1.0148    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    0.6894    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -1.2770    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -1.0889   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905    1.1373    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    0.6432   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    1.0335   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    0.4431   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6805   -0.0629   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -0.2239    0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    0.5276   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    1.6144    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    0.0273    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    2.2143    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -2.7867   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.7448   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    0.6430   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785   -0.2973   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -0.5889    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030    0.8208   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -0.1749   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1901377

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 0.5
11 0.62
12 -0.11
13 -0.01
14 -0.29
15 -0.15
16 -0.15
17 -0.11
18 -0.3
2 -0.38
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
001D034100000001

> <PUBCHEM_MMFF94_ENERGY>
47.8567

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18333448776882255657
10980938 120 18411976936392977386
11471102 20 18411131429030762491
11796584 16 14333136264419606076
12236239 1 17561366197383638793
12553582 1 18272364269781256073
12616999 72 18334012787723941906
12644460 14 18334580118343721026
13140716 1 18124306362041889560
13583140 156 16805325521681329337
13760787 5 18410856516938133911
13862211 1 18341608218116875434
14576447 43 18201424926624458303
14911166 2 18342177795189198660
14993402 34 18342175578706440488
15196674 1 18339077090899700865
16945 1 18412819205107069561
18186145 218 17917422151080283433
19026448 4 17022905614290872171
19784866 140 18131360669968994564
19784866 240 14476699494059696028
200 152 18202271503886956733
20602899 9 16558756744913022430
20645477 70 18335415716810461315
21267235 1 18340492166702327098
231179 274 17748824124930424476
23402539 116 17704077278281461345
23402655 69 18342168934967001261
23557571 272 16950282888498549357
23559900 14 16805888381630425938
25147074 1 18198069071160358472
2748010 2 18123458385036516748
296302 2 17240198829150433533
3071541 37 18335138674761960206
312423 11 18268998583178927898
34797466 226 16443644444531561743
3545911 37 18261396663006215318
3759504 43 17822014262963080066
4990 188 17632866317166339060
5104073 3 18339077086657566481
537710 114 18411699876895809064
81539 233 18040150712867341474

> <PUBCHEM_SHAPE_MULTIPOLES>
356.43
10.06
1.9
1.05
1.08
0.72
-0.1
-0.77
-2.23
-1.96
0.16
0.46
-0.17
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.03

> <PUBCHEM_SHAPE_VOLUME>
205.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$