44601584
  -OEChem-05052416373D

 60 64  0     1  0  0  0  0  0999 V2000
   -3.6709   -3.0140   -0.8371 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -0.0180   -0.7160 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514   -0.1483    0.6886 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634   -1.4940   -1.0252 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226    0.4009    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4612    2.2996    0.8799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    2.6630    2.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -2.9833   -2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -4.2546   -0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -2.7280    1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    2.1926    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -1.7782   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.7400    0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    2.9281   -1.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.2670    1.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    3.0680    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    3.6816   -2.3015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    0.4911    0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1633    1.9657    0.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0622    2.6241    1.2461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8761    1.6786    1.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4209   -0.3886   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    2.4336    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    2.5044   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -2.4847    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -2.4928   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -1.6680   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -2.9537    1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -1.2109   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9873    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    2.8888   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315   -2.9032    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607   -1.6693   -1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -1.2595   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    3.2119   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -1.8655    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.6112    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245   -0.8684   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210    0.1535    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    2.2413   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    3.6565    0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982    1.5208    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -0.3014   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476   -0.0806   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -1.9528    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5444    3.2673    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    3.0523    3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    2.3959   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -3.0455    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -3.9467    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.4947   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -0.1218   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -1.0173    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -2.3832    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -3.5437    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -1.3391   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -0.6205   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    2.5060    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    3.9091   -2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    3.7894   -3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 46  1  0  0  0  0
  7 20  1  0  0  0  0
  7 47  1  0  0  0  0
 10 36  2  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 45  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 36  1  0  0  0  0
 14 24  2  0  0  0  0
 14 31  1  0  0  0  0
 15 23  2  0  0  0  0
 15 37  1  0  0  0  0
 16 35  1  0  0  0  0
 16 37  2  0  0  0  0
 17 35  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 31  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 32  1  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 29  1  0  0  0  0
 27 34  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 35  2  0  0  0  0
 32 55  1  0  0  0  0
 33 34  2  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 36 38  1  0  0  0  0
 37 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44601584

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
84
39
65
63
47
42
67
32
14
1
71
9
37
12
15
50
69
23
41
75
46
13
56
28
5
68
35
24
48
81
6
51
64
79
30
2
66
19
22
10
31
21
73
55
26
25
70
40
74
29
11
58
60
52
80
59
62
77
38
82
85
7
72
27
78
44
76
54
57
45
18
49
8
36
61
53
34
43
3
16
33
20
17
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 1.45
10 -0.57
11 0.05
12 -0.91
13 -0.66
14 -0.57
15 -0.57
16 -0.62
17 -0.9
18 0.28
19 0.28
2 -0.34
20 0.28
21 0.54
22 0.36
23 0.11
24 0.04
25 -0.14
26 -0.01
27 -0.14
28 0.14
29 0.44
3 -0.34
30 0.3
31 0.23
32 -0.15
33 -0.15
34 -0.15
35 0.41
36 0.57
37 0.47
38 1.08
4 -0.34
45 0.42
46 0.4
47 0.4
48 0.15
5 -0.56
55 0.15
56 0.15
57 0.15
58 0.15
59 0.4
6 -0.68
60 0.4
7 -0.68
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 12 donor
1 17 cation
1 17 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 11 14 24 cation
3 11 15 23 cation
3 15 16 37 cation
5 11 14 23 24 31 rings
5 5 18 19 20 21 rings
6 13 25 27 28 29 30 rings
6 15 16 23 31 35 37 rings
6 25 26 27 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
02A890F000000004

> <PUBCHEM_MMFF94_ENERGY>
83.3324

> <PUBCHEM_FEATURE_SELFOVERLAP>
97.083

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18127703823624455035
10032420 55 17604707742838096120
10675989 125 17690557911440754381
10864689 126 18052538764522769676
1100329 8 18411983546484639969
11479125 193 15504933236133863100
11513181 2 17987518280914937062
12107698 1 18270395117438997167
12156800 1 16413266055010879362
12788726 201 17691699204347017765
13642711 20 14780114237159464052
14040221 10 17129617645751111554
14068700 675 18201139015368536943
14117953 113 17978507529816895141
14725015 67 16539036200941979659
14840074 17 18190472553587064073
15001296 14 18339075007640414169
15297060 5 17703233901555393739
15351339 4 17975969083484993594
15420108 30 18053670174714482177
15968369 153 17915171537052021008
18365409 1 17988352660702371533
20642791 178 18337123288791968585
20691752 17 18041553745433391828
20764821 26 18188782771940254896
20905425 154 18127980917407021583
338550 245 18337392741796443688
3493558 16 18130514058578963466
3504750 166 18049695470557047618
354706 35 15961167017145023845
392239 28 18192712237793568080
437795 70 18197240099997714318
463206 1 18412829096786381305
469060 322 17968085405342268092

> <PUBCHEM_SHAPE_MULTIPOLES>
693.97
10.03
5.91
1.88
4.09
0.97
-0.09
-3.26
0.98
-1.16
-0.47
-0.22
0.57
-3.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1503.776

> <PUBCHEM_SHAPE_VOLUME>
384.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$