35572430
  -OEChem-04192403563D

 48 49  0     0  0  0  0  0  0999 V2000
   -0.5465    2.0914    0.1092 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4238    1.3393   -0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -2.0894    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -2.7317   -0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    2.8412    0.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -0.4035   -1.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    0.5679    0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    1.3410    0.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143    0.0152    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -0.8085   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.0013   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    1.3740   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    2.1622   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254    0.0748    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7527   -0.6310   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709   -0.4685   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.5649    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -1.8475   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    1.6727    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -0.0414    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -3.4271    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    2.3564    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -0.4739   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749   -3.4798    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -1.0928   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.7324    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    2.5296    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    3.0245   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5648    0.7345    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511    0.4727    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -0.9190    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -0.0566   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949   -1.6601   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -0.6400   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -0.3560    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.7042    0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580   -0.1117    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -4.0985    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127   -3.7317   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311    2.1923    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    3.3607    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904    2.2756   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -1.5058   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    0.1720   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736   -2.9165    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -3.0380    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -4.5125    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -0.6966   -2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  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 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35572430

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.18
11 -0.18
12 -0.14
13 0.46
16 -0.09
17 0.1
18 0.81
19 0.69
2 -0.56
20 0.3
21 0.28
22 0.3
23 0.28
3 -0.43
35 0.37
4 -0.57
48 0.4
5 -0.57
6 -0.68
7 -0.49
8 -0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
3 9 14 15 hydrophobe
5 1 11 12 16 17 rings
6 2 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CONFORMER_ID>
021ECACE00000003

> <PUBCHEM_MMFF94_ENERGY>
62.0196

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18126861606144177792
11963148 33 18114462383421842283
12592029 89 18408886226339676362
12633257 1 18266443486272072512
12644460 14 18336267838464341603
13140716 1 18193838364753396043
13544592 145 18271816726529484564
138480 1 18049998892541404898
14022349 108 18339080393661226843
14787075 74 18129659824144032809
14790565 3 18410578421911495800
14931854 50 18265914462507987638
15196674 1 18412824685501546548
15848702 151 17632589222924427661
15927050 60 18338513153458145354
19591789 44 18339359785536464235
20642791 13 17837762692735723534
20645477 56 18339639065774895784
20645477 70 18131355198270460388
20905425 154 18051134696716211166
21524375 3 18200313346117390245
22393880 68 18340488846476018133
23227448 37 18272086162137929710
23366157 5 17969504809827993138
23402539 116 18200303450349567533
23558518 356 17762890370236421526
23559900 14 17976245847167741899
25147074 1 18129933470065158833
3680242 22 18410572847555051338
474229 33 18338514252763200249
5104073 3 18343018938737781080
57091435 65 18264197037834501554
59755656 215 18335417968079673727
6138700 20 18339365137641091902
633830 44 18343300374885848756
7364860 26 18338793395098026011
81228 2 17476340077980032819
9709674 26 18200315562547355604
9999458 23 18335985349927771644

> <PUBCHEM_SHAPE_MULTIPOLES>
458.45
10.72
3.58
1.05
3.41
2.23
-0.05
-2.74
-0.28
-3.28
0.91
-0.3
0.37
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.198

> <PUBCHEM_SHAPE_VOLUME>
269.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$