54686376
  -OEChem-04252405483D

 33 35  0     0  0  0  0  0  0999 V2000
    1.9160    0.6547   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -1.0239   -0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    3.3090   -0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -3.7617   -0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    5.0958   -0.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497   -1.7503   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -1.7042    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.1793    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -0.2298    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    1.0998    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.6837    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    1.5689    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -2.5761    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -1.5378   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483    2.1284    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    2.8750   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -0.7289    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -2.9156   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -3.4352    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    3.4342    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.9027   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -1.0206   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -1.5213   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -3.0277    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    1.8335    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4336   -0.8811    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275   -4.5091    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    4.1782    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6569   -0.8899   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -1.7627   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    4.2794   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -4.6789   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8606   -2.0861   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  1  0  0  0  0
  6 33  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 19  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54686376

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
11 0.08
12 0.08
13 -0.15
14 0.08
15 -0.15
16 0.09
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 -0.14
21 0.54
22 -0.14
23 0.71
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.5
4 -0.53
5 -0.57
6 -0.65
7 -0.57
8 0.03
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 23 anion
6 1 8 9 10 11 12 rings
6 10 12 15 16 20 21 rings
6 8 11 13 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
64

> <PUBCHEM_CONFORMER_ID>
034272A800000001

> <PUBCHEM_MMFF94_ENERGY>
72.4904

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.937

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18338518538803750611
10693767 8 17986960837019821206
10967382 1 18266462203195800584
1100329 8 17978227485190861760
11578080 2 17487027026006727227
12553582 1 18410584959062515587
12730499 353 17903920307890838155
12788726 201 17831009136057353011
13004483 165 18267853987554291323
13140716 1 18267302032695633456
13690498 29 17910696271118973414
138480 1 18410576210118622803
13911987 19 18189631599528461214
14178342 30 17759225311556203770
14508225 48 18267855095571003351
14790565 3 18049458216035796513
15042514 8 17833838170521598059
15131766 46 15653873965732730630
15403338 16 17171480486370372280
16087824 20 17905892475422367641
16728300 4 17609168577639832752
17539 30 17980187600632240951
1813 80 18201732721103191375
18785283 64 18118971540382627299
19591789 44 17329436549754122123
20101258 96 18266193733285337867
20510252 161 16829242867856199904
20645477 70 18191291879393131863
20775438 99 17690790750402997869
21478907 32 18266739069957588627
2255824 54 18196936784610908919
2334 1 18410300215694619000
23419403 2 17535145052267955740
23558518 356 17973170522061834530
238 59 17544425025059261679
2748010 2 18339353068270955864
283562 15 18337394825488416250
3091708 16 9211793629953886481
352729 6 16752131909296598185
5104073 3 16678665837053741384
54173680 148 18050288067982630755
6443956 14 18409166619264027565
7164475 11 18266460893331489438
81228 2 17978770343165914313
9709674 26 17621879782202029678

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
6.44
6.16
0.73
6.35
6.22
0.04
-3.13
0.16
-7.22
1.07
-0.21
0.5
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.555

> <PUBCHEM_SHAPE_VOLUME>
226.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$