4469805
  -OEChem-04242416253D

 40 42  0     0  0  0  0  0  0999 V2000
   -1.9465    0.4350    0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -3.3025   -0.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -2.0144   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627    0.9078    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    2.1626    0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    1.0172   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    0.1088   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    0.8454    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    2.2787   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    0.6863   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -1.3274   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.2799    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    3.5870   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    3.2684    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -1.9309   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -1.2028    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    0.0655    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -0.0462   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.1949    1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -3.9461    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -0.4221   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -0.5709    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265   -0.6844    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    1.5264   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.1968   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    4.0950    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    4.2333   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    3.4821   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    3.1359    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    3.2556   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    4.2264    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -1.6700    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    0.1454   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -0.1075    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -5.0263    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -3.7293    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -3.6654    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209   -0.5098   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9378   -0.7751    2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681   -0.9769   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4469805

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
46
25
24
14
42
23
26
37
41
15
32
34
30
47
27
40
3
29
19
6
33
21
31
13
28
5
43
20
7
17
22
10
9
35
18
44
36
8
45
12
16
39
38
11
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.46
11 0.64
12 0.64
13 0.18
14 0.26
15 0.09
16 -0.14
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 -0.15
22 -0.15
23 -0.15
3 -0.57
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 0.05
6 -0.18
7 -0.09
8 -0.24
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
5 5 6 7 8 9 rings
6 17 18 19 21 22 23 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0044342D00000004

> <PUBCHEM_MMFF94_ENERGY>
63.0783

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.688

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18195808458142873022
1100329 8 18269269248218852488
114674 6 18260270724255302722
11595378 159 16630252424569242411
11796584 16 17022615356280160499
12107183 9 17910967837942949697
12236239 1 17561083631237211165
12553582 1 18340765944849632878
12596602 18 17346880078527463947
13140716 1 18195799885566965584
13533116 47 18412269450163522211
13544653 18 18334861563239693079
13955234 65 18340206383635704361
14386348 63 17967254200231873731
14790565 3 18049163560194552516
14844126 61 16893422473433791290
14863182 85 18410019836129709110
15475509 84 17700983132465476664
17138139 8 17197954673510319135
1813 80 18129395807940076327
20028762 73 18129377270846097590
20511986 3 17774990315733696953
20645477 70 18334288807944701477
20739085 24 18271818864742670447
21033650 10 15792859884592744133
21197605 99 18050013482688299515
221490 88 18265613170008333782
22224240 67 18271516611431626136
23557571 272 17313375713288469821
23559900 14 17821453464972623999
23845131 108 17978503462060690626
239999 70 17676768772427893497
2748010 2 18053649284399664908
3178227 256 18337678606809739544
33824 294 18410290315773772706
3421961 26 18410012122019986625
345986 75 17987796302684726483
465052 167 18040147440270956792
474 4 18270398429069304577
5104073 3 18268708307824823249
5309563 4 18266459802251650943
58807428 26 18197475515665637848

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
10.66
3.81
1.02
15.38
0.44
0.12
3.41
1.75
-5.75
0.38
1.08
0.2
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
972.627

> <PUBCHEM_SHAPE_VOLUME>
243.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$