38289
  -OEChem-05181323283D

 46 47  0     1  0  0  0  0  0999 V2000
    2.0938   -1.0444    0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -0.3495    1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185   -0.2773    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    0.6849    0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    1.9746    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    2.1495   -0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.1813    0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5041    1.5468    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    3.4201   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.8223   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.2141    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    4.0441   -1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -1.9086    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324   -1.5238    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -2.3769   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -3.2420   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -1.5905   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -3.7135   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -0.3280    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -4.1302   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.8636    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195    1.8179    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444    1.4099   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    0.2962   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    1.3896    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    2.2058    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    4.1172   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.2872   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -1.7639   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -0.4686   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488    4.1083    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    2.3764    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    3.0485    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    4.2085   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    5.0154   -1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    3.4048   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036    0.2788    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -3.6148   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -1.9148   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -4.4156   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -5.1621   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    2.6187   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485    2.1693    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1286    2.2537    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5254    1.0377   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7628    0.5956    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38289

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
42
37
27
15
57
76
68
71
24
85
49
74
32
52
73
9
33
58
21
40
26
51
67
46
83
29
84
10
41
47
80
43
54
39
63
82
38
36
60
25
44
7
28
75
59
23
56
35
48
8
66
50
11
45
70
53
77
79
22
3
2
81
78
14
55
19
6
5
62
13
17
69
12
64
65
18
34
4
61
30
20
16
86
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.28
13 0.08
14 0.14
16 -0.15
17 -0.15
18 -0.15
19 0.05
2 -0.68
20 -0.15
21 0.81
22 0.28
28 0.36
3 -0.28
37 0.4
38 0.15
39 0.15
4 -0.43
40 0.15
41 0.15
5 -0.57
6 -0.9
7 0.28
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 9 11 12 hydrophobe
5 3 14 15 17 19 rings
6 13 14 15 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000959100000001

> <PUBCHEM_MMFF94_ENERGY>
37.139

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.857

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17403459572678349023
1100329 8 18412543240562908576
11273773 38 18335147522405607796
12173636 292 18125715935890805790
12403259 327 17167867439136368418
12769317 202 18266166250164098365
12788726 201 17399515014150701977
12838862 33 18339343207116325728
12978246 48 18338803428120719153
13140716 1 18336543923130228608
13583140 156 17531512270018683403
138480 1 17979358551547586017
14117953 113 18338232653037532532
14790565 3 18268716198339394595
15403338 16 17169534221396669467
16728300 4 17318141958729733682
19591789 44 18196937884401903923
19930381 70 18194683666258062033
20715895 44 18412257329085571217
20905425 154 17549831422506772748
21049683 271 17981337689964323478
22113638 7 18410288129609311660
23227448 37 18412544344765077655
23558518 356 18047463715001239282
245318 6 18042422377005446333
338550 245 18338233885687981629
4573279 73 18198897205912968487
474 4 18411983525088937883
5048184 11 18120100729965757020
7832392 63 18338795719297721314

> <PUBCHEM_SHAPE_MULTIPOLES>
439
9.09
5.78
0.93
10.09
0.53
-0.14
-7.86
1.31
-2.03
-1.89
-0.64
-0.53
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.092

> <PUBCHEM_SHAPE_VOLUME>
253.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$