16248
  -OEChem-04262423183D

 30 30  0     0  0  0  0  0  0999 V2000
    3.8771    0.0006   -0.0805 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -0.0007    0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    0.0025   -1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -0.0003    0.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    1.2076    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -1.2085    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -0.0002    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    1.2074    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.2086    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391   -0.0007    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    2.5325    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -2.5328    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    0.0015   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -0.0002   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    0.0001   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    2.1419    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -2.1433    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.6308    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    2.6659   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    3.3646    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -2.6652   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -2.6315    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -3.3653    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257    0.8922   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -0.8893   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    0.0020   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.0018    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033    0.0053   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    0.8887   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997   -0.8938   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16248

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.33
10 0.08
11 0.14
12 0.14
13 0.23
14 0.78
15 0.3
16 0.15
17 0.15
2 -0.23
27 0.37
3 -0.57
4 -0.73
5 -0.14
6 -0.14
7 0.1
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 3 acceptor
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00003F7800000001

> <PUBCHEM_MMFF94_ENERGY>
43.2149

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16371553779709627021
11031198 65 18259987071777164494
11206711 2 18337400339968052244
11471102 20 18409726265981468264
11769659 78 15984831389508763038
11796584 16 15051463673597522765
12616999 72 18261111859271815542
12730499 353 18260270772005851171
13380536 305 18338234968140793344
14251717 144 18411980252107703882
14350558 41 15985115102010603540
14576447 43 18272922843537536151
14911166 2 18410581699403266740
14993402 34 18202286891984768502
15477762 27 18341044142697581715
16945 1 18410864256685362586
18186145 218 18411697720685128345
20645476 183 18131343133675879007
20645477 70 18131349747740449965
20671657 53 18272091561101763368
21119208 17 17989487428888238549
21256008 61 18131915957553027572
21501502 16 18119813512601473128
21637258 2 16056600885814890686
22112679 90 17984429529477050394
22182313 1 18049738604701175370
22289505 5 18261662671858629405
2255824 54 18342172306183915184
22713019 99 18202010927851921414
23114952 82 17823140012609396958
2334 1 17979079615207751552
23402539 116 16443342100424901563
23402655 69 18337382760940904565
23419403 2 17102227639283968608
23526113 38 18041001687306076242
23557571 272 16950860192633314491
23559900 14 18268450065529015892
23590187 302 18411134736240073981
23598291 2 17914627046430272419
25 1 18333730230051553842
25147074 1 18121792621078818634
2748010 2 18049735306176880560
2838139 119 16298958679093931494
29717793 49 17561359591766239709
3060560 45 18413105074194098182
3071541 37 18259988154378084906
4072396 5 18261938692574689626
42630746 31 18272079552294043672
4990 188 18272937145440684039

> <PUBCHEM_SHAPE_MULTIPOLES>
295.82
7.89
1.9
1.15
8.86
0
-0.53
0
-3.6
-1.99
0.4
-0.38
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.113

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$