6869610
  -OEChem-05062403513D

 36 37  0     0  0  0  0  0  0999 V2000
   -2.8455    0.7152    0.0421 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    1.3015   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -1.4463    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -0.7549    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134   -1.9658   -0.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789   -3.1346   -0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.6782    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565    0.6229    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -1.4142    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    0.7051   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -1.0069    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    0.6489   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    1.9973    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005   -0.7452    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    1.3741   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -1.3867    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    2.6367   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -2.8025   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652    2.6061    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    2.7275   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    0.0468    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974    0.0809   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -2.5000    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    1.2916   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -1.3155    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    2.4574   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -2.4847    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898    2.0124   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780    2.7605   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0446    3.6252   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -3.5188   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527    2.1354    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    3.5882    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    3.0794   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    3.1367    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239    3.0972   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6869610

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 -0.15
11 0.24
12 0.08
13 -0.28
14 -0.15
15 -0.15
16 0.3
17 0.14
18 0.04
19 -0.3
2 -0.36
20 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
3 0.51
31 0.15
32 0.15
33 0.15
4 -0.65
5 -0.34
6 -0.34
7 0.09
8 0.37
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
3 3 5 11 cation
3 3 6 18 cation
5 3 5 6 11 18 rings
6 7 9 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0068D26A00000001

> <PUBCHEM_MMFF94_ENERGY>
52.1748

> <PUBCHEM_FEATURE_SELFOVERLAP>
33.024

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411419518357465755
10411042 1 17762619895299879095
12107183 9 18263917740427517018
12390115 104 18341345422280060715
12788726 201 17488749969149049352
13073987 5 18261954149962105746
13103583 49 12468936243304363165
13167372 99 18409728469985506336
14251764 75 18411144597685595345
14429114 114 17907298011485048192
14598715 104 17844797291417416560
14790565 3 18196376927097660249
15196674 1 18410856590216425962
15519825 34 16371588010841920281
15778101 99 18410859884319010084
17834072 32 18411421683168552483
20281389 69 18260547797069453633
20398071 356 9079119985383487145
20621476 21 11747203620618697528
20621476 66 18341617001082597641
20645477 56 18335987488927200743
21054139 6 11383840363882825788
21236236 1 18412261749334808463
21304253 335 18334300885477225356
21401589 2 18335147462554952049
21421861 104 17822839880906507154
21426921 1 18268429212592920399
22950370 63 9006760013379443887
23402655 69 18341048597079723630
23559900 14 18201158750633063718
270888 7 18411136892677900161
2748736 6 18339350882043496561
283562 15 18263358252466162483
2838139 119 18263919952177035269
335352 9 18339080368192480270
3472631 163 18411700971690320766
4214541 1 18410856602974902690
5104073 3 18114175363483206858
59682541 35 18260843601053966777
59682541 52 16988289642690675844
5969126 39 18127403669803637831
6327066 14 18336259060105043949
636775 72 17978228593842128624
77188 2 17401488642551575007
7808743 9 18409444799790020521

> <PUBCHEM_SHAPE_MULTIPOLES>
389.65
15.95
3.56
0.76
1.92
0.43
0.01
-16.05
0.04
-2.66
0.07
-0.93
-0.42
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
800.624

> <PUBCHEM_SHAPE_VOLUME>
227.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$