5283011
  -OEChem-10101908583D

 51 50  0     0  0  0  0  0  0999 V2000
    0.0983    3.5363   -0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6394   -2.4861    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2912   -0.2716   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453    0.4970   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    0.2574    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -0.7316    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    1.5080   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276   -0.4406   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    1.2630    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3980   -1.6756    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295   -1.1702    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538   -1.2732    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    2.4648   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3470   -0.0141    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9951   -2.4193   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8545   -1.3858   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.0995    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    2.3495   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -2.5072   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    1.1638    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883    1.2361    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4443    1.2716    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    0.9089   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -0.5380   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.1079    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -1.5178   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787   -1.1251    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296    2.3259    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.8403   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8400    0.3531    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829   -0.0505   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    1.0005    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    0.4252   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009   -2.0287    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814   -2.4729   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786   -2.1150    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524   -1.0404   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9075   -0.3279   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7358   -1.4276    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206    0.9259    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.1611    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7010   -2.2754   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600   -3.3692   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -0.8065    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9774   -1.5837   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382   -2.6816    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8767   -3.3336   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    3.2481   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    2.0711    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.3342    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5844   -2.2791   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 51  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283011

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
21
59
34
16
22
5
13
18
52
51
38
29
36
15
12
31
4
40
35
42
41
60
56
54
30
20
8
37
11
44
26
53
2
28
61
48
25
33
7
47
58
62
14
49
39
27
6
46
9
3
32
10
17
50
19
45
43
24
55
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.06
13 0.49
14 0.14
16 0.66
17 -0.29
18 -0.14
2 -0.65
20 -0.15
21 -0.15
3 -0.57
44 0.15
48 0.15
49 0.15
50 0.15
51 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 16 anion
5 11 12 14 15 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00509CC300000001

> <PUBCHEM_MMFF94_ENERGY>
10.0248

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410293601672479508
10666366 153 18261103072301400373
11273773 46 18260269676979387323
11408170 108 18131075900499764551
11463208 3 18412547617283146631
11607047 74 18263930016045896828
11638347 137 18060137660642756627
12539745 222 17917434176836121969
12592606 108 18408321107907597281
13668630 136 18333445447834195104
14026016 60 15647600161559442922
14202775 3 18262803008185243243
14216079 64 18410854369211743386
14344974 52 11314317152330303825
155225 1 8790884086024827242
15690457 1 18342172297773276739
1768 4 9007060193165666839
1818759 1 18409168817997450995
18643901 69 18113900437782930997
20165401 70 18341890839802862255
2026 5 18411980230475261511
20771845 65 18272089422462096000
21130971 5 18335993020602933266
21130990 3 18272655602731576998
21267235 1 18409729552122267896
21304304 249 18410857672358384798
21307412 95 17676496076775448875
21585481 151 18341896294274113195
22224240 67 12751244722711792821
23569917 315 18191029096689743355
255183 451 18187365445908400524
2835820 83 18411700951049713286
28498 318 18334007320605386837
2851757 41 18409173220365848955
306946 40 13912617087365744310
445580 126 10735879469561755464
54039377 194 18409169900761434174
57828716 42 18412827985682087590
636775 8 18337958896924018222

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
38.28
3.21
0.75
4.46
0.94
-0.02
-48.34
3.01
-2.19
0.74
-0.77
-0.01
1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.579

> <PUBCHEM_SHAPE_VOLUME>
256.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$