17319
  -OEChem-10101914453D

 44 46  0     0  0  0  0  0  0999 V2000
    0.6190    3.0940    0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    0.7799    0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726   -1.3200   -0.1681 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.2416   -0.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    0.5417    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.0849   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.3503    1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -0.4347   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694   -0.6926    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.9567    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    1.5851    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    0.2479    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -1.6865   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    2.5934    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -0.6570    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    3.1568   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152   -0.9508   -1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -1.2382    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -1.8123   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -2.0998    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -2.3868   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    1.5153    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    0.6058   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -0.9970   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -1.2843    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    0.1517    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -0.9337   -2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.4877   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.2167    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -1.3811    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -1.2124    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042   -2.1993   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -2.3862    0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456   -0.8139   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    2.1436    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    3.4113    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    3.8948   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.3679   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    3.6511   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.5111   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475   -1.0251    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -2.0357   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -2.5473    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569   -3.0576   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17319

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
53
50
3
29
49
59
9
45
19
51
60
55
56
11
47
13
5
43
63
35
62
61
10
26
18
12
20
30
46
38
52
28
27
23
34
2
31
40
33
25
37
21
39
8
42
15
14
17
24
54
22
32
48
41
4
16
7
58
57
6
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.62
11 -0.12
12 0.07
13 0.27
14 0.14
15 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
3 -0.81
31 0.4
4 -0.52
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.3
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 3 cation
1 4 donor
5 2 4 10 11 12 rings
6 15 17 18 19 20 21 rings
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000043A700000001

> <PUBCHEM_MMFF94_ENERGY>
49.4611

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 16604906198748276642
11543360 7 15936688267442607411
11545043 162 18201716198864773626
11578080 2 17345170377165779649
11809386 21 18261388897779528770
12293681 160 17482815776087686241
12346177 29 18339637832876279524
12363563 72 18411422851099119563
12403259 118 12751238133751958619
12553582 1 18340211893994647423
12633257 1 16056596594926699310
12707595 3 18336545035526862067
12714826 92 18342182150169914297
12760667 363 18411139143119456987
12892183 10 14692306031209924390
13140716 1 18342460317995985824
13540713 4 18270380772438308192
13544653 18 18339923817552514804
13583140 156 17702934834798501934
14178342 30 17774176599212875184
14251764 30 17387430136665259163
14508225 48 18335131021040919349
14866123 147 18338239263429927531
15042514 8 18339649923525884841
15188451 53 16845004723612799567
16752209 62 18334847303663719627
17539 30 18410004417313310317
1813 80 18200887269390402205
18222031 100 18059296577355585911
18927931 339 18343306929269842518
193927 3 18408891749894705722
19784866 34 8070039864723825143
20645477 70 18123179367197811511
20671657 53 18337109089661210441
21065201 7 18339914906080912386
22182313 1 18270661169335925352
23175994 123 18261671601586026911
23402539 116 18188495666788855190
23557571 272 18200311013966031228
23559900 14 18337659901673537137
23598288 3 18411142407083417453
3004659 81 17967247632847459762
3027735 51 18338516344386504123
312423 11 18335431191851779604
314173 85 18272654575389854555
44062 13 18265900159649348926
465052 167 18269283533001134407
474 4 7997705172460228823
5104073 3 18273218611859278128
559249 180 18118681020109683018
58779409 54 18339073792407476925
59755656 520 17983859969596061617
621550 5 17315081193604851535
7970288 3 18340487867082043350

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
10.74
3.2
1.26
10.12
2.45
-0.1
-9.61
-1.14
-3.72
-0.03
-0.05
-0.34
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.545

> <PUBCHEM_SHAPE_VOLUME>
232.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$