44528665
  -OEChem-04192410023D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.2971   -1.1410    0.3556 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -0.7598   -0.9342 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -0.9138   -0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -2.4421    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    1.1403    1.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -0.7327    1.9886 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487   -0.6512    0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -2.2166   -1.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    0.8097   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.5566   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.0796   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -0.1653    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.4271   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.2427    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    0.6823    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    2.0295   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    1.2996   -0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    2.2744   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -1.0922   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    0.4270    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.1103    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    2.1082    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    2.8007   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    1.5144   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    3.2245   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023   -0.3203    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -1.3643    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    0.7623    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971   -2.5579   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -2.6776   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  2  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44528665

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
22
23
12
15
6
18
11
13
19
3
24
9
14
5
8
21
16
7
17
10
1
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.45
10 -0.01
11 -0.01
12 -0.15
13 0.04
14 -0.15
15 0.26
16 -0.15
17 -0.15
18 -0.15
19 0.41
2 -0.08
20 0.47
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.42
27 0.42
28 0.15
29 0.4
3 -0.65
30 0.4
4 -0.65
5 -0.57
6 -0.98
7 -0.62
8 -0.9
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 6 donor
1 8 donor
3 5 7 20 cation
3 7 8 19 cation
5 2 10 13 14 15 rings
6 5 7 13 15 19 20 rings
6 9 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
02A7741900000002

> <PUBCHEM_MMFF94_ENERGY>
35.6117

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.886

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18269256007293829984
105312 117 17387956600734188765
1100329 8 14448800940665401018
11046707 91 17967813855808261389
11370993 144 17988089893838044571
11405975 8 18268990886645227120
11543360 7 13407077045822208801
11552529 35 16915647288797615375
11796584 16 17972593291479343010
12236239 1 16226044470539322312
12403259 415 18272365374083710264
12507560 40 18343860009193128020
12596602 18 15985104149575362939
12616971 3 15357981109915159948
13544653 18 18341897419855874025
13583140 156 18270669888261279212
13675066 3 18343294864743403548
13911882 115 18342461469426619542
14251757 5 15503809474424544291
14252887 29 18344146990692159736
14341114 176 18273221893124575393
14386348 63 18411980260708032031
15099037 37 18335135397464504261
15219456 202 18271800190499303828
15880784 105 17989487450579716603
15961568 22 17822008774565231780
17138139 8 15937537159291358579
17349148 13 16732706042846838858
17844677 252 18410577283945421016
1813 80 17676209095492512829
18785283 64 18126275570583480320
18927931 339 18260268547012383471
19141452 34 18342741866677827303
193927 3 17968387818062903155
200 152 17417798522784953549
20374829 77 18187642535685792019
20645477 70 17702935925646225564
21033648 29 17988061336321419160
21065201 7 18115019689412714920
21079973 296 18408884035837666261
22122407 14 16415207814458257587
221490 88 18272089336693553230
22943178 12 18341322306455038676
23402539 116 17167577172351215020
23557571 272 18335415751254602373
23559900 14 18265329509141195854
239999 70 18410572890757866498
268830 7 15123212360913656096
26918003 58 18130787867260278577
2871803 45 18333726914437307311
312423 11 17749688358039157989
314173 85 18333454257344869121
316301 35 18337107870181376290
4214541 1 18409163277410589237
4325135 7 18114181982128042860
474 4 15623936609244234384
5104073 3 18200026240528213072
5352402 22 17988650683169864326
542803 24 14549014403482062256
59755656 215 18187641376113596591
59755656 520 18119527631732615541
602551 16 18186237342503272034
7471813 234 15647049361593585286
7495541 125 18410854374166431528
8863177 126 18343025471758266318
9709674 26 18411978040104497110

> <PUBCHEM_SHAPE_MULTIPOLES>
387.63
11.77
2.09
1.17
1.35
0.07
-0.23
4.69
-2.01
-1.33
0.47
-0.01
0.09
2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.993

> <PUBCHEM_SHAPE_VOLUME>
216.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$