68511848
  -OEChem-04252407493D

 35 35  0     1  0  0  0  0  0999 V2000
   -4.3177   -1.1072   -0.1355 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    2.2657   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357   -0.7903    0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -0.4727   -1.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -2.5552   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -0.2458   -0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    2.8565    1.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    0.5310    0.5232 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5153   -0.0640    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    0.7149    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1499   -0.0387    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196    0.0793    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    1.9554    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -0.8917    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.4628   -0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.4794    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -0.1248   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.0959   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.4903    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -1.1123    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.0700   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    1.7540    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    0.7670    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -1.2376   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -0.3380    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    0.9953    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944   -1.2001    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    1.2169   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079    2.5865    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    3.8382    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -2.2358    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    0.1734   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.5535   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243   -1.3115    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   -0.9368   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68511848

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
40
80
48
71
75
68
72
24
47
42
66
2
82
49
29
63
4
20
15
9
60
73
61
19
14
38
36
70
35
50
12
56
59
5
77
33
22
27
65
28
53
45
16
34
51
57
7
55
13
31
26
23
41
21
46
52
67
11
39
32
58
62
44
10
81
78
74
6
76
18
54
8
3
43
37
79
64
25
69
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.24
10 0.14
11 0.27
12 -0.14
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
24 0.36
27 0.15
28 0.15
29 0.37
3 -0.77
30 0.37
31 0.15
32 0.15
33 0.15
34 0.5
35 0.5
4 -0.77
5 -0.7
6 -0.9
7 -0.8
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
4 1 3 4 5 anion
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0415686800000001

> <PUBCHEM_MMFF94_ENERGY>
1.9694

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17675923200910455053
11046707 91 18413670210053524073
12596602 18 13470403387680174039
12760667 363 18343298145892838711
12916754 54 18335141947585159512
13675066 3 14979959142656386992
14251752 14 18113613444443144829
14251764 30 17968384558452296875
14576447 43 18187086131600211434
15188451 53 15912751895664955119
15375358 24 12179850493955002696
16752209 62 18261943064255297752
17834072 33 18041000644119477214
1813 80 18339933687640991245
18222031 100 18130500928969090253
200 152 17967251987896311976
20374829 77 18412543227931246659
204376 136 9295293850255829817
20645477 70 15502650460989826938
20871999 31 18040150686712584677
22950370 63 18409171047301631987
23402539 116 18408605833652408821
23503953 91 10807926038766839670
23557571 272 18059022687159277205
23559900 14 18336540624769574568
2767999 5 8574434205590442491
2871803 45 18113617876638339322
2916195 48 11025795422650850903
3004659 81 18113614599457206898
312423 11 18412272731197120520
314173 85 18131630097388340609
351380 3 18410013251591539491
4259306 186 18411415098809815878
465052 167 18342746251111546846
495365 180 13118271591030567184
59682541 52 14779808460830466187
59755656 215 18271810055870585783
8863177 126 17972048204326827827

> <PUBCHEM_SHAPE_MULTIPOLES>
340.84
12.76
2.14
1.16
0.46
0.9
0.22
-8.26
1.85
1.88
-0.17
-0.27
0.12
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.567

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$