16375290
  -OEChem-04192413323D

 40 43  0     0  0  0  0  0  0999 V2000
    4.6857   -0.7285    0.3349 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -0.0853    2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -2.9287    0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446    1.7925    1.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    0.4157   -0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.1658    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -1.5392    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509    2.4203    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    1.7224   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    0.5114    1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -2.4796   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843   -1.8157    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111    3.7215    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -2.2637   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    2.3501   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -0.7707   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    4.3358   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    3.6512   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -2.5767   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -1.7458    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493    0.2403   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -2.3717   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -1.5409    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427   -1.8539   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    1.0601   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271    0.6447   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    2.3017    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -3.5120   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    4.2612    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    1.8284   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    5.3476    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    4.1303   -1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -2.9799   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -1.5100    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    0.3883   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -2.6149   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -1.1406    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169   -1.6947   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    1.9082   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102    1.0812   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16375290

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
10 0.63
11 -0.18
12 0.64
13 -0.15
14 0.03
15 -0.15
16 -0.05
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.11
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
5 -0.63
6 0.44
7 0.03
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 16 21 25 26 rings
6 14 19 20 22 23 24 rings
6 4 5 6 8 9 10 rings
6 8 9 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00F9DDFA00000001

> <PUBCHEM_MMFF94_ENERGY>
77.4456

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18410859841279971743
10764073 3 13897185319944026054
11421498 54 18259984898392247162
11578080 2 18059844073926993040
11582403 64 15722753863654689133
12054548 360 18412825815256754325
12422481 6 17904520353160076969
12553582 1 18339358690156728163
12788726 201 18334292085010120794
133893 2 17405725047392916019
13911987 19 17826533329005125614
14347332 77 18270976661218459950
14363568 33 17974860776370778633
14955137 171 17975434695386162331
15210252 30 18115866476364000117
15439362 3 17546727514146051917
15484559 13 17328864292611923821
17138139 8 17693331661750741149
17357779 13 18270665580504163127
17980427 26 14976841133685678960
1813 80 18196366142012104699
19319366 153 17335608723118351157
20600515 1 17699315418233825126
20642791 105 18265883684344666602
20691752 17 18195517319331322178
21049683 271 17900550274227692839
21285901 2 18130804355365902519
21304303 64 17974867359917476237
21641784 216 18260844712416651596
22182313 1 17915716804624968104
22907989 373 18339074891702638613
23419403 2 17560509728816888264
23558518 356 18189338957215261474
23559900 14 17768236926580695554
238 59 17184751286817199577
283562 15 18407762551500322562
3493558 16 17749112231088643253
350125 39 18266474126505464934
352729 6 17838897036147479795
4409770 3 18268701732340889695
469060 322 18263097624632114864
5171179 24 18057591260828475633
532947 4 17619913193817641548
59444896 2 17622213243447320457
7164475 11 18410858737863825438

> <PUBCHEM_SHAPE_MULTIPOLES>
517.22
7.61
4.99
1.54
6.1
5.01
0.3
-3.91
-2.03
-5.24
-0.44
-0.06
0.41
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1138.958

> <PUBCHEM_SHAPE_VOLUME>
277.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$