752358
  -OEChem-04252409173D

 34 36  0     0  0  0  0  0  0999 V2000
    0.8783    0.5355    0.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -1.5408   -0.4144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112   -0.5477    0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    0.2013    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -0.5367   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -1.0991   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    1.8014    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -0.5407   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    0.9033    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -1.7534   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.9731    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -0.1102   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.2369    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -1.0679   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    2.7798   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -0.9755    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167   -0.1125   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -0.5451    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    3.3445   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    1.6206    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    2.2039    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.9167    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091   -2.7669   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -1.3108    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    0.2284   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229    0.7451    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -1.5595   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    3.0554   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -1.3148    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    0.2253   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    4.0529   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    3.1128    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -0.8601    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267   -0.2345   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
752358

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.05
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.29
16 -0.15
17 -0.15
18 0.1
19 -0.3
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
4 -0.15
5 0.13
6 0.23
7 0.39
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 19 hydrophobe
1 3 cation
1 3 donor
3 1 2 5 cation
5 1 2 4 5 6 rings
6 4 6 9 10 13 14 rings
6 8 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000B7AE600000001

> <PUBCHEM_MMFF94_ENERGY>
53.4668

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.629

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18340486651531730849
10688039 33 18259987054835010117
11471102 20 18343021112186514786
11578080 2 13553414441261136775
116883 192 18410013195735865620
12236239 1 17132116853214673715
13134695 92 18131348656719049681
13140716 1 18125993017722043082
14170010 4 18342174514287631409
14386348 63 18333733528539295699
14790565 3 17616820267736087596
15848700 24 18413384349941662276
15848702 151 17846787277675193991
16945 1 17988924530527120520
17357779 13 18339631283188446293
1813 80 18201455661167809508
18785283 64 17900267699571036125
200 152 17917990586039231523
20645477 70 18343019956772253846
21041028 32 18411143549930164337
21267235 1 18272661137968293270
21285901 2 18341898445957322102
21641784 216 18188508895019771540
221357 26 18336254692233956797
22182313 1 18268124553372235384
23175994 123 18334861627711818037
23184049 59 18202567301746286222
23402539 116 18342451534782129231
23557571 272 18260832557564011124
23558518 356 18045227033466985624
23559900 14 17968094192903832658
26918003 58 18259984877365510994
2748010 2 18128532661954317220
2871803 45 18410013200426283346
350125 39 18342740694257289696
474 4 17201059638248430200
5104073 3 18198334066780006530
68521 5 18336268942197050756
6992083 37 17846499270295702367
7495541 125 18042131023587668795
77492 1 17132117969768942707
81228 2 18263373490223579960

> <PUBCHEM_SHAPE_MULTIPOLES>
376.07
8.79
2.44
1
1.22
2.79
-0.03
-3.89
0.09
-0.22
0.27
0.59
-0.06
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
827.056

> <PUBCHEM_SHAPE_VOLUME>
205

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$