125483
  -OEChem-10191918033D

 27 28  0     0  0  0  0  0  0999 V2000
    0.2521    2.0288    0.0898 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -1.0630    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    3.2497   -0.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    2.1156    1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -2.5965   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    1.1339   -0.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.1045    0.9228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.5497    0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.9712    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    0.1850   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.0927   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.0048    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -0.5372   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.2481   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -0.8401    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -1.3123   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -0.7183    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146   -2.3083   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    1.3570   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.8336   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.1108    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -0.5072   -2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    0.3564   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -1.5883    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -1.9975    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -3.2790   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -2.4394   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125483

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
7
12
8
16
6
9
4
11
14
5
3
15
10
17
2
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.45
10 0.43
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.04
17 0.3
18 0.18
19 0.42
2 -0.02
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.65
4 -0.65
5 -0.16
6 -0.7
7 -0.41
8 -0.14
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
5 2 7 10 13 16 rings
6 9 11 12 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0001EA2B00000001

> <PUBCHEM_MMFF94_ENERGY>
21.6778

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18341618087925347876
10968037 57 18341900688342200407
11046707 91 18342178804664645310
12363563 72 18411142424168165374
12553582 1 18187091615540063482
13296908 3 18411416206921875660
13533116 47 18055918934234679835
13955234 65 17836936959740738345
14123255 52 8862937273468247774
14251731 5 18409450301532447671
14251764 38 10667810977046694790
14341114 328 14333117607181872234
14848178 5 17773017864972898799
15342168 16 9223242836186959723
15352361 1 18411139125665346294
1798214 55 9439405730853504814
18186145 218 12757156740482589788
19765921 60 10665222691908352701
200 152 17967820414254957898
20281475 54 18412552010901977065
20291156 8 18410857659246596942
20361792 2 18341615918703385757
20374829 77 18335979787771127651
20645477 70 18119526785396659015
20671657 53 18410580603801796185
20871999 31 17895195476137531677
21452121 199 18334571382317385108
21524375 3 8790601464270866528
22646028 28 18410579465746303990
23403322 49 18336829693174656742
23526113 38 18041845132931033769
23559900 14 18337662002624538920
25 1 12035730886131244708
270888 7 8646769980175670342
27216 239 10303513014386491487
3286 77 18272089456783773781
4028521 119 12468362344735668358
463206 1 18334858333346172259
49207404 50 11167946904581788165
5207 123 18412542133136644583
633830 44 13046499770624587669
76465 3 18340484560336254143
7970288 3 18411984658634347870
81228 2 18125446306471080552
90316 7 14477244851446953179
9709674 26 18115028622606866249

> <PUBCHEM_SHAPE_MULTIPOLES>
335.86
8.64
2.71
1.17
3.22
0.76
0.16
-8.91
-1.34
-0.59
-0.23
0.06
0.16
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.041

> <PUBCHEM_SHAPE_VOLUME>
190.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$