71474158
  -OEChem-05072401533D

 50 51  0     1  0  0  0  0  0999 V2000
   -3.1993    0.4159   -1.7954 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    0.5056    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -1.1155   -0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -0.0653    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -2.1531    0.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    2.1281    1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    0.6090    1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -1.9553    0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165   -2.4576    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -3.0359   -2.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855    3.5062    0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    2.3312   -0.8657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    0.1261    0.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9673    1.3459   -0.0022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7732   -0.9824    0.9523 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2941    0.2694    0.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5060    0.7120    0.9214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1585   -1.2679    0.3586 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8072    0.3457    0.2083 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8084   -1.1245   -0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5395   -1.4354   -1.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3292    0.9286   -0.5419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9535   -2.2584    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -2.9080   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    3.3301   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    4.2056   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -0.2558   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    1.8060    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -0.6870    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    0.8653   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    0.2726    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -1.6876   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    0.9858   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -1.3436   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -0.8246   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    1.7843   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    2.2410   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1260   -1.8612    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -3.2219    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -3.5181   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -3.2933   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -2.4306   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    2.5389    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    0.3590    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -2.8654    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -3.0879    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -3.9803   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017    5.1284   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    3.6751   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    4.4650   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 19  1  0  0  0  0
  7 44  1  0  0  0  0
  8 20  1  0  0  0  0
  8 45  1  0  0  0  0
  9 23  1  0  0  0  0
  9 46  1  0  0  0  0
 10 24  1  0  0  0  0
 10 47  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 22  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71474158

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 -0.68
11 -0.57
12 -0.73
13 0.28
14 0.3
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.62
23 0.28
24 0.28
25 0.57
26 0.06
3 -0.56
37 0.37
4 -0.56
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
47 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 3 16 17 19 20 21 rings
6 4 13 14 15 18 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04429BEE00000001

> <PUBCHEM_MMFF94_ENERGY>
67.1382

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.515

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18341891836387677742
11578080 2 14186809941765817817
12403259 226 18339359669683169194
13140716 1 18410010996791361417
13402501 40 18411138051923243050
14223421 5 18270683043788434446
15422964 175 18412271640037576439
17357779 13 18339348695752090780
1813 80 18263383493740177179
19049666 15 18053103917577947662
20600515 1 17748827444739768820
20642791 268 17986137264445821001
20693207 138 17912095958094527310
21285901 2 18339354150513284381
22802520 49 18341049614512160617
23402539 116 18335409175553767816
23419403 2 17680407138451253397
23557571 272 18334867077703491958
23558518 356 18190188892730592792
23559900 14 18336823079409992818
2748010 2 18409163320686985121
5104073 3 18342454807721153034
5309563 4 18340769342089317561
621550 34 18272654549752107762
7364860 26 17976548526455962977
7399639 24 18343858910097939282
81228 2 18191605071964780488
9709674 26 18126002668054958822

> <PUBCHEM_SHAPE_MULTIPOLES>
464.12
8.05
4.39
1.47
0.81
3.22
0.67
-5.54
-1.67
0.76
1.53
-0.5
-0.45
2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.365

> <PUBCHEM_SHAPE_VOLUME>
264.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$