71317118
  -OEChem-10042217213D

 40 39  0     1  0  0  0  0  0999 V2000
   -0.5120    0.1595   -0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760   -0.7584    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -3.5019   -0.4536 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6418   -1.7911    1.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368    0.2961   -0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -0.7552    1.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793    2.0719    0.1088 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8014    0.8621   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   -0.2117   -0.3168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7234    3.1247   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873    2.7017   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.7213    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.6146   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -0.1789   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.2490   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -2.3687    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -0.1666    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2861   -0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -0.1252    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    1.1661   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.4998   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -0.2822    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    3.3913   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7163    2.6846   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    4.0016    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    2.7521   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    3.7146    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    2.1382    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825    1.0907    1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073    1.2344    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    2.6566    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -1.5640   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619   -2.2432   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    1.3397   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499   -0.2011   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -1.2576    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    0.2503    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -0.1600   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    1.3776   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5398    0.0332    0.0397 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 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
71317118

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.5
11 0.5
12 0.5
13 -0.11
14 0.66
15 0.06
16 0.91
18 0.06
19 0.66
2 -0.57
3 -0.9
4 -0.9
40 0.5
5 -0.65
6 -0.57
7 -1.01
8 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 3 4 16 anion
3 5 6 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0440367E00000001

> <PUBCHEM_MMFF94_ENERGY>
41.9518

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122906688404164199
10680689 15 17632854244108079198
10912923 1 17968092032777382040
11056379 131 18411987983191541110
11315181 36 18187080681123039732
11545043 162 18202559588744574194
12107183 9 17902221222980849722
13073987 5 18335134315813123810
13167823 11 18334572452312731538
13583140 156 17917983971863266822
14251740 79 17095806641116661018
17539 30 18342165709594118951
17844677 252 18341617057708287684
18927931 339 18412548742511123022
200 152 17822570615804516922
20645477 56 18342740667653964508
21426921 1 18411136952432493367
2306618 200 18202570583396517947
23081809 10 17894351086706400054
23402539 116 18337388343807870686
23557571 272 18202287995875805332
23559900 14 18339347682044596812
23598288 3 18342738567530722645
312423 11 18115881844110276524
4214541 1 18410854348301454956
5104073 3 18412819184555211272
573450 72 18334566928836732210
5924683 9 18410009952977352842
59755656 520 18336257926091019181
77188 2 17979071910389908781
90127 26 17275096233347523720

> <PUBCHEM_SHAPE_MULTIPOLES>
350.81
11.88
3.18
1.06
25.63
0.42
-0.29
0.4
-0.94
-7.22
0.06
-0.24
-0.05
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.14

> <PUBCHEM_SHAPE_VOLUME>
214.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$