9547919
  -OEChem-05102418523D

 57 58  0     1  0  0  0  0  0999 V2000
    4.3286    2.1526   -0.5464 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    1.5291    1.7534 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    0.4350    0.2599 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -1.1420   -2.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -4.3827    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    3.2016   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    2.8954   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    1.7387   -1.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    2.3371    0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -2.0330   -0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.3157   -1.1905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -5.4384   -1.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -3.2685   -0.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6876   -3.4388    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.1558   -0.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5179    0.0349   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -2.3239    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -1.0649   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    0.9462   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -4.4029   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -1.1952    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -2.4495   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.2775    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -0.1653    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -1.4197   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764    0.8239    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    0.4851    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6671    2.2284   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    2.3111   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844    1.3275    1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    3.0707    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    2.6200    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    3.3935   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -3.2758   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -4.4031    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -3.4936    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.2205    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -0.9995   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    0.2370   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -1.8953    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.3819   -2.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -1.0972    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -3.3338   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    0.7201    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -1.5183   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550   -0.5189    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370    2.5888   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -5.4408   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -6.2518   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    0.9771    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    4.0773   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931    3.2760    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    4.2012   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    2.9821   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    3.7994   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971    4.0155   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    3.6583   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  0  0  0  0
  9 29  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 41  1  0  0  0  0
 12 20  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9547919

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 1.24
10 -0.73
11 -0.73
12 -0.8
13 0.36
14 0.14
15 0.36
16 0.14
17 -0.14
18 0.57
19 -0.14
2 -0.34
20 0.57
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 -0.15
26 0.82
27 -0.15
28 -0.15
29 0.57
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 0.06
4 -0.57
40 0.37
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.37
5 -0.57
50 0.15
51 0.15
52 0.15
56 0.5
57 0.5
6 -0.77
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 12 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 6 7 8 anion
6 17 21 22 23 24 25 rings
6 19 27 28 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0091B08F00000001

> <PUBCHEM_MMFF94_ENERGY>
41.0411

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.935

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 17489309630001078664
12422481 6 17676203537805195509
12677640 9 18268992171367826125
12788726 201 18054763321412306871
1361 2 18337389336256474497
14114211 80 18343308050298329035
14790565 3 18410855447576075989
14840074 17 18186524310353329285
151778 21 18338791204749049203
15297060 5 18339087103044026464
15968369 153 17767957993791639659
16067690 210 16630809889565129937
17349148 13 11314601865696888513
19319366 153 18200020734011049410
21585483 110 18265604399891655717
23559900 14 17611481735572274047
3178227 256 18120657933400733674
3388396 114 16970550499781775388
350125 39 18194397788976861322
394071 54 18122352285688707185
463206 1 18336259145783116340
469060 322 16516236461260986119
5047190 48 18335425634501494185
57527585 21 17982436394058776382
5776283 40 18265635225282798742
653340 110 17907571785495064064
7808743 9 18337382846534425466

> <PUBCHEM_SHAPE_MULTIPOLES>
618.27
12.68
6.13
1.53
6.05
6.78
-0.04
-14.04
4.03
-0.53
-1.16
0.27
-0.29
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1283.929

> <PUBCHEM_SHAPE_VOLUME>
354.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$