5282203
  -OEChem-10111914183D

 37 38  0     1  0  0  0  0  0999 V2000
   -4.2360    2.1189    0.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0797   -0.0093   -0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    1.5675    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -1.9924   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283   -1.3770    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6539   -1.1488    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    0.0331   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.2829    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773    0.9177    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655    1.0167   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    0.5600   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -0.2986   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.7597   -0.2045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5067    0.7462    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -0.0475   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330    0.3144    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -0.4795   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -1.8392    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    0.3947   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -2.0791   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -3.0070    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.3513    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -2.0062   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.6129    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538   -1.1842    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652    0.4900   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411    0.0086   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    2.0486   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -1.1942   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.2223    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.1940   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    0.4638    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -0.9551   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -1.4331    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -2.6658    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -2.2544    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994    0.7435    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282203

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
13
12
24
16
22
5
25
4
19
15
7
26
28
23
18
10
14
6
8
27
3
9
17
21
20
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.18
11 0.03
12 -0.14
13 0.2
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 0.66
2 -0.65
28 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
37 0.5
6 0.14
7 0.06
8 -0.12
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 19 anion
6 11 12 14 15 16 17 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0050999B00000001

> <PUBCHEM_MMFF94_ENERGY>
42.0577

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17988067990116719664
10366900 7 17203889665140452443
10595046 47 18334859445720784028
11045977 3 18343018930174115618
11287383 113 18411701006372039568
11315181 36 18334016107364662885
11401426 45 15140961772672726372
11796584 16 18337953393958309323
12107183 9 17760363288614839264
12236239 1 17530964683405378849
12633257 1 17345766312299261059
13167823 11 18335417954488312234
13288520 33 18408324397815707015
13760787 19 18410292493395966866
14251764 18 18201444696997101659
14341114 176 18341617048342997193
15196674 1 18408885109622143051
15375358 24 18131355163710073439
15788980 27 17167863062664926389
17834072 33 18408603690537613636
17844677 252 18413113869970959944
1813 80 16732989682445284806
18186145 218 14635161143517743661
19489759 90 18407760335291682725
200 152 16008744719282654149
20279233 1 18059582377707060087
20645477 70 18339360760768743278
20681677 155 18040716948729038345
21033648 29 16486962956503392899
21267235 1 18334582382261094451
21682296 61 16772689706414603302
220451 1 18261118443371998482
22485316 2 18335420157790444386
23402539 116 17822008709364332653
23557571 272 18410014308100837956
23559900 14 18410568509073709585
239999 70 18343589530071323030
26918003 58 18272931604880098530
300161 21 18113612378605284104
3004659 81 18261956250380376938
34797466 226 18130240353430317044
4214541 1 18410575072163578273
4325135 7 18334579083372685964
4340502 62 18409162230198088122
465052 167 18060140946799283118
5104073 3 18413388713459572347
5283173 99 18337105675094255377
542803 24 18059858350566998241
573450 72 18334853883964852819
67856867 119 18116157842497672549
7495541 125 18271803553579996520
77779 3 18410293605502333240
9971528 1 17313106341402719014

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
12.77
1.67
0.98
2.58
0.25
0.15
1.34
-0.74
-1.1
-0.27
0.35
0.08
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.438

> <PUBCHEM_SHAPE_VOLUME>
207.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$