446625
  -OEChem-04252407143D

 37 37  0     1  0  0  0  0  0999 V2000
   -0.4119    1.9793    0.3176 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -2.2785   -0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.8846   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439    1.5429   -1.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.1199    0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    1.8982    0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389   -0.6631    0.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497    1.2191    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    0.3881    0.7212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6569   -0.2329   -0.3082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5380    0.1233   -0.2390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1879   -1.2854   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    1.9053   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    1.3827    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031   -1.1889   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    1.2718   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.4178    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -1.6398   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.4630    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -0.3340   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    0.1663   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.7445    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    2.9874   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.7502   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    1.5422   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    0.9192    2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    2.4418    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8759    0.9304    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -1.2846    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -2.4277    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -0.7070    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.5542   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -2.6798   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931   -0.9924   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7073   -2.2287   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -1.5001   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    2.2804   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446625

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
6
12
11
9
13
10
3
5
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.46
10 0.33
11 0.06
12 0.28
15 0.66
16 0.66
2 -0.68
22 0.36
3 -0.65
35 0.4
36 0.5
37 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.9
8 0.23
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 12 17 18 hydrophobe
3 3 5 15 anion
3 4 6 16 anion
3 8 13 14 hydrophobe
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006D0A100000001

> <PUBCHEM_MMFF94_ENERGY>
49.1983

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.103

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18409736123147729684
10922523 26 18188209775863435045
12553582 1 18124318198982104906
12932764 1 18114469950414575896
13140716 1 18411700941625523858
13296908 3 17846776269763684886
13380535 21 18339936955968535513
14115302 16 18128818542881918393
14178342 30 18341890818074870537
14223421 5 18411982502506867661
14614273 12 18335127726732164789
16945 1 18123469380084027952
18186145 218 18261676986646672126
20600515 1 17836909124046766850
20645477 70 18271800246434216191
21069387 34 17058351588416155533
21501502 16 18411702071302246545
21524375 3 18120658187267630900
221490 88 18411991264688986214
2255824 54 18187370904763645722
22802520 49 18341897363704801097
23184049 29 18338511933206579920
2334 1 18410855490198233729
23552423 10 18335984181490906042
23557571 272 18271793606129615152
23559900 14 18126840509306816506
23598291 2 18341903934909864093
2748010 2 18411698794152450848
2871803 45 18339922735336840007
3082319 5 18410294709229703213
312423 11 18411145727045651043
3248919 1 18059848416128255553
45790113 53 18048042865566032705
5262128 65 18059028185081081830
58051976 378 18337105799568633772
7364860 26 18273214175643337752
74978 22 18267022764936389217
7832392 63 18197501718538391376
93112 12 18337670798031525213
9709674 26 18412821378482067927

> <PUBCHEM_SHAPE_MULTIPOLES>
339.95
6.25
2.58
1.21
0.28
0.08
-0.02
0.84
-0.96
-0.1
-0.03
-0.11
-0.13
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.004

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$