109029
  -OEChem-10091913113D

 26 27  0     0  0  0  0  0  0999 V2000
    1.9521    2.3115   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -1.3146   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    0.8344    0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.0182   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -1.0910    0.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.7427   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.7082    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    1.1822   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -0.0120    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    1.1210    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -1.1766   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872   -1.6084    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829   -0.0744    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    1.0899    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -1.2077   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -0.1070    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    1.2569    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.8793   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    2.0345    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -2.0703   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   -1.6151   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -2.6260    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -1.2413    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515    1.9799    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -2.1341   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140   -1.3258   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  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 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109029

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 0.09
14 -0.15
15 -0.15
16 0.63
19 0.15
2 -0.65
20 0.15
24 0.15
25 0.15
26 0.5
3 -0.57
4 -0.11
5 -0.51
6 0.12
7 0.33
8 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
3 2 3 16 anion
5 4 5 6 7 8 rings
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001A9E500000001

> <PUBCHEM_MMFF94_ENERGY>
52.2445

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201432597657705319
10130415 120 18342455954176616456
11401426 45 18060133224468884849
11471102 20 18334855039168533078
12236239 1 18413671314266287914
12251169 10 18412262826733114350
13167823 11 18410291441081792391
13288520 33 18341614763800106318
13675066 3 18201715163097069203
13690532 89 18410292488900494026
13760787 5 18411418436505462797
14144814 61 18411702075823982664
15196674 1 18412262852349865817
15375358 24 12103843470834223940
15442244 35 18410857616650364696
15536298 74 18341894121342089760
17802600 8 18410289198855480892
17862501 102 18341328920419643043
1813 80 17750242400937146334
18186145 218 17603578655943836443
18522853 276 18342737403752898888
19026448 4 17313104189655738809
19422 9 18411983602451103051
200 152 18342736321199490139
20281475 54 18342172327906749423
20559304 39 18412546518139841960
20645477 70 18408040710751835206
21267235 1 18411145705945406362
21501925 9 18411976953910248800
221490 88 18189343535665827098
2255824 54 18187649137155910534
23402539 116 18059566971569646613
23402655 69 18411138038917028341
23463225 33 18412265038329951028
23557571 272 16056332643237169664
23559900 14 18343298189253637208
335352 9 18339080393782383829
42 15 18411418393091793426
4214541 1 18410292493496148129
474 4 17824826882669299692
5104073 3 18412546530560423723
5374978 207 18201715159076252944
537710 114 18272092733627815721
633830 44 17458061582074106725
69090 78 18341890809600661615
7364860 26 18342456002107370624
77779 3 18408605893934899279
9709674 26 18411989069586404983
9981440 41 17472412631189357800

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
9.2
1.73
0.67
1.73
0.31
0
-2.3
-0.52
-0.88
0.12
-0.02
0.02
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.142

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$