6480061
  -OEChem-04232405423D

 34 34  0     1  0  0  0  0  0999 V2000
    4.2867    1.2098    0.0763 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -0.6946   -0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -1.1405    0.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733   -3.4442   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    0.1616    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    2.4587    1.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    1.5585   -1.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    0.8731   -0.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    1.0661   -0.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7225   -0.8176    0.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933    2.8982   -0.7401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -1.3920    0.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2340   -0.4587   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -2.6263   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714    0.4728    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -0.4159    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.0261    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -0.2287    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    1.5458   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690   -1.7168    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -0.0903   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.3976    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -2.3581   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -3.2215   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    1.2270    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    0.2262    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -2.9052   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028   -2.0644    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.3392    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    3.0557    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5384   -0.2287    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -1.8149    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    3.3037   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    3.4449   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 19  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6480061

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.24
10 -0.9
11 -0.9
12 0.28
13 0.28
14 0.28
15 0.28
16 0.39
17 -0.15
18 0.41
19 0.72
2 -0.56
27 0.4
28 0.15
29 0.5
3 -0.36
30 0.5
31 0.4
32 0.4
33 0.4
34 0.4
4 -0.68
5 -0.77
6 -0.77
7 -0.7
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 11 donor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion
4 8 9 11 19 cation
6 8 9 16 17 18 19 rings

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0062E0BD00000001

> <PUBCHEM_MMFF94_ENERGY>
28.0959

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.938

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18265613191446240327
10670039 82 18114758070386670068
11405975 8 18121782729737682203
12596602 18 16298669494065770552
12730499 353 18342185487249038978
12769317 202 18201710756793076112
13081056 2 18412826906268319728
13955234 65 18341616975645623194
14123255 52 18342171206893807414
15961568 22 17895201016819852860
18222031 100 12468631725501036082
20510252 161 18337955585177029505
20645477 56 18261675857703438389
20645477 70 17845942827239301326
21065198 57 18193556653991678039
21524375 3 18410575119614037906
21652331 79 18408884066045134921
23402539 116 18114175393495314075
23557571 272 17894351042780924213
23559900 14 18124308307546088107
245318 6 16881060007499977868
449060 50 18411139130171017703
4921388 177 15410602744446552813
5104073 3 18262806151435594259
5281201 14 18270124500223617174
621550 34 18410575076474311519
7808743 9 17978507860930835904
81539 233 18411700980739671750
9709674 26 18335708200273771835

> <PUBCHEM_SHAPE_MULTIPOLES>
339.72
11.94
2.92
0.85
0.06
0.72
0.07
-5.15
-1.37
1.79
0.68
0.55
-0.22
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.166

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$