26175
  -OEChem-04242406413D

 30 31  0     1  0  0  0  0  0999 V2000
    2.0066    2.2704   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    0.1041   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -2.2786    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    0.5088   -0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    0.5000    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    0.3154   -0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9851    0.3580    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302    1.4807    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    1.2997   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -0.9060    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0627    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -1.0617    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -1.0724   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.5057   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -3.0868   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -0.2154    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    1.4902    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    1.0651   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    2.4624    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.7740    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908   -1.2135   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -1.8673   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -1.2087   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    1.9175    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.6074   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    1.4227    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0238   -0.1757    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -4.0270   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -2.5840   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -3.3083   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  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>
26175

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
13
10
19
5
2
18
16
8
6
11
14
7
9
1
17
12
15
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.08
12 0.08
14 0.56
15 0.28
19 0.15
2 -0.36
20 0.15
26 0.36
27 0.36
3 -0.36
4 -0.99
5 0.14
6 0.27
7 -0.14
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 1 2 9 11 14 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000663F00000003

> <PUBCHEM_MMFF94_ENERGY>
39.1085

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.678

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335984250468780636
10980938 120 18410009923023189257
10989021 7 18193839236763970066
11031198 65 18261117387121267037
11471102 20 18335420162227992329
116883 192 17907291053352354317
12553582 1 17832997039752735123
13380535 76 18334013929816172714
14181834 199 18187362099832847150
14251717 144 18410291397831094766
14415576 193 18260268568308066957
14576447 43 18199737185187607543
14911166 2 18335994129120655252
15279307 12 18273495693448603623
15442244 35 18051978017734675073
15775835 57 18410574024254744869
16945 1 18337121098178858064
18186145 218 18336261344420983789
193761 8 17976263430885125312
20645476 183 17243032403996504020
20645477 70 18337105675452516327
20671657 53 18048878498455613955
21499 59 18263646323651997532
21501502 16 18192997015104731081
21524375 3 18116709810498805144
21639500 275 18335128830301311509
22713019 99 18341906186152988438
23114952 82 18042125371020161623
2334 1 18049170165537066952
23402539 116 18270959158836117220
23402655 69 18410290307431972525
23419403 2 14640152844925170682
23559900 14 18053406550492883332
23598291 2 17984995795108398035
25 1 18261109707545720361
257057 1 17686330971952277778
2748010 2 18047771556781946104
3060560 45 18409166644907347956
3071541 37 18261117369904370628
4072396 5 18188472623978232104
528886 8 18336545022747468360
6992083 37 17336481743518000273
7364860 26 18341612573176848842
81228 2 17256523024568481714
81539 233 18259987088983264566
8272917 22 18339647741935225287

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
5.98
2.52
0.87
5.77
1.71
-0.02
-1.23
-1.41
-2.39
-0.41
0.28
0.15
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.503

> <PUBCHEM_SHAPE_VOLUME>
162.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$