71299578
  -OEChem-04232411313D

 51 52  0     1  0  0  0  0  0999 V2000
   -0.2356    0.9041   -0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    0.8964   -0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.4220    0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -0.7625    2.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    3.1058   -0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    2.2912   -1.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -0.4436   -1.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -0.5144    0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    3.7188   -0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -2.5531    2.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -3.7696   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -1.6504   -1.1805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447    0.7995    0.8062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5462   -0.6771    1.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3336   -1.3276   -0.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5042    1.5445    0.3443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0704    0.9145    0.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9766    1.7513   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4298    1.6773   -0.0552 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8671    0.2263    0.1475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5017   -0.4471   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8705   -0.4945    1.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2097    2.9858   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -1.9699    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.8486   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -2.9352   -2.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    1.2913    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -1.2465    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -2.2715    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.5500    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.3790    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    1.4327   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.2360    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    0.1883    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931   -0.8419   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -0.0181    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    3.0466   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    3.4587    0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -0.9360   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -2.0955    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -2.5088    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.4002    3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    3.4132    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014    2.2262   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -0.5571   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907   -0.3474   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    4.6329   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -3.4912    2.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -2.8873   -3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -3.8796   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -2.1082   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  8 21  1  0  0  0  0
  8 46  1  0  0  0  0
  9 23  1  0  0  0  0
  9 47  1  0  0  0  0
 10 24  1  0  0  0  0
 10 48  1  0  0  0  0
 11 25  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 23  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  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 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  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 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71299578

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 -0.68
11 -0.57
12 -0.73
13 0.28
14 0.28
15 0.3
16 0.28
17 0.56
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.28
25 0.57
26 0.06
3 -0.56
39 0.37
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
47 0.4
48 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>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
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 2 13 14 15 16 21 rings
6 3 17 18 19 20 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>
043FF1FA00000001

> <PUBCHEM_MMFF94_ENERGY>
65.676

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410293571031805584
11578080 2 18058991965380081144
121448 382 17833826458451555216
12156800 1 15222319817652943686
12173636 292 18341884182587670797
12553582 1 17981034533675574071
12592029 89 18341895139376270915
12633257 1 17608364645091375322
12788726 201 18200300121949957413
13140716 1 17975970187449805328
133893 2 17413609250296877571
15442244 35 18189610540961164000
16752209 62 18272639134961209343
17093844 170 17549821088794314060
17492 89 18335135354494154859
20600515 1 16844996983479787370
20905425 154 16391821923305098306
21634736 98 17836365226520946900
22907989 373 18340758338657652837
23419403 2 14789385989430297461
23558518 356 18188497874239002289
23559900 14 17985830320228596612
23598291 2 18261665987525538552
2748010 2 16465015317043841568
34934 24 18267582597039004704
35225 105 17489008461913559646
352729 6 18197774393301608121
90525 40 18341610382558839999
9709674 26 18260551108325468664

> <PUBCHEM_SHAPE_MULTIPOLES>
465.52
7.24
4.17
1.63
2.13
0.21
-0.1
-2.66
-0.25
-1.06
1.51
0.35
1.51
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.855

> <PUBCHEM_SHAPE_VOLUME>
262.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$