44357303
  -OEChem-04242406333D

 58 61  0     1  0  0  0  0  0999 V2000
    4.4746   -0.8659   -0.0415 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.2402   -2.4861    0.9785 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.4503    1.2268   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    3.6408    0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    3.8875   -2.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    0.6140   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -2.6811   -0.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -2.4126    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -1.2290    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -0.6079    1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   -1.8887   -0.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -2.0418    2.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -3.8038    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.6526    0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -2.8135   -2.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    1.1330    2.1466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    1.8378   -1.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.3974    0.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.8590    2.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    3.5015   -0.4617 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5975    3.4500   -1.0167 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5593    2.1351   -0.8459 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2273    1.9627   -0.9549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2133   -2.4946   -0.8993 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7001    1.6258    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620   -3.5138   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -3.5610   -0.7037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1240   -3.0553   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -2.6185   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    1.6127    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    1.3577    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    1.2890    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    1.1833    1.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805    1.7069   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    4.3105   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    4.0850   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    2.1420   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    1.5975   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -1.4805   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    1.2592    0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    2.4263    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -3.2168    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -4.5000   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -4.5721   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -3.8018   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773   -2.1313   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349   -3.6744   -2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.8701   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -3.6101   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    4.5041    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    3.7966   -2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.3171    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823   -2.7184   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    1.8712   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632   -0.0281    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    0.6981    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    0.7877    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -2.1298    3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 50  1  0  0  0  0
  5 21  1  0  0  0  0
  5 51  1  0  0  0  0
  6 25  1  0  0  0  0
  7 27  1  0  0  0  0
  7 53  1  0  0  0  0
  8 29  1  0  0  0  0
 10 55  1  0  0  0  0
 12 58  1  0  0  0  0
 14 23  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 24  1  0  0  0  0
 15 28  1  0  0  0  0
 15 47  1  0  0  0  0
 16 31  2  0  0  0  0
 16 32  1  0  0  0  0
 17 30  1  0  0  0  0
 17 34  2  0  0  0  0
 18 33  2  0  0  0  0
 18 34  1  0  0  0  0
 19 33  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44357303

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
35
104
60
15
95
110
41
5
100
45
28
18
1
111
90
30
36
99
25
22
82
62
106
105
14
13
96
42
40
37
91
10
66
83
53
69
3
32
102
6
73
93
80
27
74
109
12
97
23
103
67
29
76
70
98
68
94
21
61
20
44
50
8
16
54
71
9
7
72
77
63
47
51
86
24
64
57
11
4
46
38
75
33
17
87
19
56
58
78
89
43
81
31
101
55
34
88
79
84
85
26
107
65
108
39
48
59
52
92
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 1.51
10 -0.77
11 -0.7
12 -0.77
13 -0.7
14 0.05
15 -0.9
16 -0.57
17 -0.57
18 -0.62
19 -0.9
2 1.51
20 0.28
21 0.28
22 0.28
23 0.54
24 0.27
25 0.28
27 0.28
28 0.27
29 0.28
3 -0.56
30 0.11
31 0.04
32 0.23
33 0.41
34 0.47
4 -0.68
47 0.36
5 -0.68
50 0.4
51 0.4
52 0.15
53 0.4
54 0.15
55 0.5
56 0.4
57 0.4
58 0.5
6 -0.55
7 -0.68
8 -0.55
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 15 cation
1 15 donor
1 19 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
3 14 16 31 cation
3 17 18 34 cation
3 18 19 33 cation
5 14 16 30 31 32 rings
5 15 24 26 27 28 rings
5 3 20 21 22 23 rings
6 17 18 30 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
02A4D6B700000002

> <PUBCHEM_MMFF94_ENERGY>
30.8785

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.847

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17035030217486324972
10675989 125 17545876492040398453
10708813 3 18410009970151655292
1100329 8 18411982451093880326
11578080 2 17489011739633476874
12156800 1 17983827202920854067
12422481 6 18195838312724045419
12788726 201 17623307368953563141
13583140 156 17894919481961194539
1361 2 18121768436181570589
14117953 113 17763736594884568487
14840074 17 18267029362116997173
15001296 14 18194681690541529019
15297060 5 17632019658495004386
3027735 51 17979358886470652129
338550 245 18265337381373280533
38695281 34 18268149760740802981
463206 1 18409164394233870524
469060 322 18260819419370264018
5309563 4 18189065213031919112

> <PUBCHEM_SHAPE_MULTIPOLES>
612.95
9.13
6.04
2.02
1.83
1.7
-0.45
2.07
-1.31
-0.47
1.88
-1.16
-0.1
-2.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1268.774

> <PUBCHEM_SHAPE_VOLUME>
353

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$