12725098
  -OEChem-05042400583D

 25 26  0     0  0  0  0  0  0999 V2000
    1.6749    2.2232    0.1875 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    0.0951   -0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304   -0.1895   -0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    1.9815    0.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.1088    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -1.3007   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.6638    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.5483    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -1.2397    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    0.9181   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738   -1.4400   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -1.7788    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550    0.3792   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -0.9693   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679   -1.8682    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -1.7203   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0558    0.7672    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -1.8944    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    1.9710   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -0.8940   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -1.0429    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -2.4926   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258   -2.8283    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    1.0086   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564   -1.3889   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12725098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.18
10 -0.15
12 -0.15
13 -0.15
14 -0.15
17 0.4
18 0.15
19 0.15
2 -0.85
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.51
5 0.05
6 0.37
7 0.46
8 0.46
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
3 2 3 8 cation
3 3 4 7 cation
5 1 3 4 7 8 rings
6 5 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00C22B6A00000001

> <PUBCHEM_MMFF94_ENERGY>
24.1488

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18411979131321511178
10608611 8 18265044907265276325
11458722 379 18261112941630155986
11543360 7 16226057720629475142
12032990 46 18410576197064889857
12186901 62 17313094234032336447
124424 183 18410853257084278207
12555020 224 18410282610887612071
12932764 1 17487338389813979857
13288520 33 18412266095387946958
13296908 3 18410854407913999833
13690532 89 18412262830780161767
13740256 8 18411140251336823518
14115302 16 18041007240677528182
14252887 29 17632019663565054806
14325111 11 18337388374315597161
14911166 2 18335413535372860821
15196674 1 18410574015216228710
15219456 202 18266455584772692105
15352361 1 18339643343873416062
15442244 35 18412548712493921817
15536298 74 18340484568725514216
17804303 29 18408606963434451647
17834072 8 18261104145847818111
17870717 6 18337684009456780286
18186145 218 17676198104597238349
200 152 17846211185728215943
20201158 50 18412546517865593903
20281475 54 18338523031217501789
20374829 77 18336262362634103370
20645477 70 18338230578304493103
20671657 53 18412832395115347524
20871998 22 18412260649417031312
20871999 31 18187366480767898588
21267235 1 18410019827070353563
21501925 9 18341325678083311976
221490 88 18263088884389530442
22485316 2 18411417328098049102
22926399 37 12107785203061672783
23402539 116 18201994396607364117
23403322 49 18410293575559154262
23463225 33 18411983580548953334
23557571 272 18057892334204726964
23559900 14 18411130355711178616
2748010 2 18263917911935772101
3004659 81 18113902616212545214
335352 9 18410855417737970269
4416823 128 18410856564261823980
4921388 177 15936987317430755803
5104073 3 18412265073027397801
5493415 88 18412825806661668528
7364860 26 18268992162498628624
76465 3 18130217280976759695
8809292 202 18334016111680748907
9709674 26 18191023615123881195

> <PUBCHEM_SHAPE_MULTIPOLES>
277.02
8.65
2.09
0.64
5.14
0.5
0
-5.11
-0.79
0.8
0.15
-0.07
0
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.112

> <PUBCHEM_SHAPE_VOLUME>
160.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$