2958396
  -OEChem-05062414063D

 35 39  0     1  0  0  0  0  0999 V2000
    0.5547    2.8127   -0.0189 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436   -1.1490    1.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807   -1.3571    0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.1174   -0.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    0.3949   -0.8698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    2.7982    1.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748    1.8542    1.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    1.2991   -1.1158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9788    0.5966   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    2.3132    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.8490    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    0.0656    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    0.4752   -1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -0.5748    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.6937   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -0.3424    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.1785   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.6431    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -0.3699   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -1.4711    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -1.5227   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -2.6240    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043   -2.6497   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    1.6651   -2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    0.1466   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    0.1383    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    0.8892   -2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -0.2739   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -2.7290    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983   -1.1858    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039    0.5003   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -1.4671    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5890   -1.5429   -2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -3.5017    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717   -3.5473   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2958396

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
9
10
6
12
15
8
16
5
3
7
14
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.29
10 0.24
11 0.13
12 -0.15
13 -0.15
14 0.08
15 0.08
16 0.05
17 -0.15
18 0.56
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
25 0.36
26 0.15
27 0.15
28 0.15
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.45
5 -0.78
6 -0.34
7 -0.34
8 0.64
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 5 donor
3 4 6 10 cation
3 4 7 11 cation
5 1 4 5 8 10 rings
5 2 3 14 15 18 rings
5 4 6 7 10 11 rings
6 16 19 20 21 22 23 rings
6 9 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002D243C00000001

> <PUBCHEM_MMFF94_ENERGY>
59.8215

> <PUBCHEM_FEATURE_SELFOVERLAP>
53.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18192154789984176150
10622 236 17968359174578860562
11370993 144 15840727179137323903
11545043 162 17560246812826003422
11552529 35 18200594683570855688
11578080 2 18114165454672661756
11720765 8 12758799411318776400
11796584 16 18333449846107618287
12166972 35 17968376848680006423
12363563 72 18271535302886412581
12410352 35 18259702294049938818
12523318 42 18272362036376812672
12553582 1 18340221768445941555
12788726 201 18341345477539577198
12824470 246 18333453157300491325
12892183 10 14764357036941762231
13583140 156 16916779618248893974
13782708 43 17417822686740499086
13828863 39 14116657921278940658
14081887 123 17987803999107988129
14178342 30 18058179340487417453
14251764 75 8069489040012246295
14480069 147 17531260490656873923
14848178 5 18334286582914473138
14950920 106 14764359214369343287
15163728 17 9295289482131710912
15183329 4 17531232947384791799
15188451 53 18342726408357254126
17349148 13 18334861618832006111
17857418 61 18187080642146710358
18186145 218 13262690230971838316
18222031 100 17988364874771449991
193927 3 18270973430727319527
200 152 17603589578125116308
20626108 58 18335417988953526140
20775438 99 17114642568524267971
20775530 9 17902241336107598107
21033648 29 16702023032675832528
21065201 7 17987809479813344660
21304303 282 17908689649914105181
21728266 224 18410570660862614278
23559900 14 18264760120889749545
25222932 49 17335910461713646967
3004659 81 17967808366449913918
312425 83 16371001974927475671
328310 1195 13840850880234516822
339767 52 18261664939527605674
439807 62 17750235971266102747
44062 13 18260260880902078751
46194498 28 14491625449609424383
463206 1 18266737072909325787
5104073 3 18130514127694053601
559249 180 18335416825671107359
5924683 9 18341328894739471081
602551 16 18202005404518853406
613672 6 18201719587282864143
76465 3 18410572915968449085
7970288 3 18341614866679725679
960060 61 16950561107953340070

> <PUBCHEM_SHAPE_MULTIPOLES>
445.52
11.96
2.98
1.54
2.63
0.92
-0.16
-10.95
-0.36
-2.39
0.99
0.91
-0.11
-1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.964

> <PUBCHEM_SHAPE_VOLUME>
240.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$