59762522
  -OEChem-04262414003D

 74 77  0     1  0  0  0  0  0999 V2000
    0.9213   -2.3813   -0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -2.7649    0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307    1.0592   -2.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -2.5029    2.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    2.7521   -2.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    4.4294    0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -1.0133   -1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -2.8003   -0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -0.1941    2.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -2.7167    0.9860 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9529    0.0921    2.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0890    1.4206    3.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    2.7214    2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -0.0573    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -2.6503   -0.4165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6609   -3.9674   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    2.7465    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    1.8965    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    0.9775    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -3.9303   -2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -3.5063   -2.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.2258   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -1.4752    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463   -1.4766    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    1.9015   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    3.5940    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -1.1693    1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    1.2593   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    2.7518   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    3.5972    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -1.6003    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410    0.6488   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311   -0.5967   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -3.2905    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.6627   -3.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    1.8445   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    5.7311   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5461   -0.7664   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -0.6841    3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    1.5023    3.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    1.3689    3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    3.5659    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.8891    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -1.8301   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -4.7976   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -4.1811   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -3.2210   -3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -4.9139   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -3.3706   -3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -4.3061   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    0.5840    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -1.3853   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -1.9802   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -1.3878    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.5925    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    4.2503    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -1.9132    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    2.0914   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412    1.2884   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201   -3.7495    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734   -4.0644    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -2.4908    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    1.0741   -3.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506    1.6305   -3.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    2.6927   -3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    2.0799   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    0.8116   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    1.9484   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    6.2699   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    6.2835    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    5.6650   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071   -1.3096    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6401    0.3049    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5165   -1.1239   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 34  1  0  0  0  0
  3 25  1  0  0  0  0
  3 35  1  0  0  0  0
  4 24  2  0  0  0  0
  5 29  1  0  0  0  0
  5 36  1  0  0  0  0
  6 30  1  0  0  0  0
  6 37  1  0  0  0  0
  7 33  1  0  0  0  0
  7 38  1  0  0  0  0
  8 31  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 51  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 27 31  1  0  0  0  0
 27 57  1  0  0  0  0
 28 32  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59762522

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.56
10 -0.64
11 0.44
13 0.14
14 -0.14
15 0.55
17 -0.14
18 0.03
19 -0.03
2 -0.18
22 0.28
23 0.33
24 0.57
25 0.08
26 -0.15
27 -0.14
28 -0.15
29 0.08
3 -0.36
30 0.08
31 0.54
32 -0.15
33 0.09
34 0.28
35 0.28
36 0.28
37 0.28
38 0.28
4 -0.57
5 -0.36
51 0.37
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
7 -0.36
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 15 16 20 21 22 rings
6 17 18 25 26 29 30 rings
7 11 12 13 14 17 18 19 rings
7 14 19 27 28 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
038FE75A00000003

> <PUBCHEM_MMFF94_ENERGY>
151.1291

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.935

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 18335422378795081721
11399939 17 17842814880305113439
11488393 25 18336269058625314003
11607047 403 12462705439416138021
12156800 1 16909450574644319194
12160290 23 16960715922490359412
133893 2 18043277732262894189
140371 6 18272091561334086467
14114207 22 18044079375693495944
14910302 57 17552069594247433058
15439362 3 18116141341681473481
15664445 248 18338795603038634235
1813 80 18268150868836909187
20600515 1 18192427476924652935
35225 105 17545343211604883692
44802255 64 17028837703404875588
469060 322 17974572390238125698
5081480 168 17968919930546973487
5265222 85 17611474425021660140

> <PUBCHEM_SHAPE_MULTIPOLES>
725.11
7.53
6.86
3.24
5.8
7.04
-0.12
-9.37
0.23
-6.1
2.38
-1.63
-0.4
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1536.115

> <PUBCHEM_SHAPE_VOLUME>
401.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$