15488
 OpenBabel05082101303D

 53 54  0  0  0  0  0  0  0  0999 V2000
    0.6463    1.7029   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.4666   -0.1335 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3599    0.2772    0.6815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.3029   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835    1.5748    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    2.7577   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    1.2309    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -1.0155   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579    1.8089   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    3.9104    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    1.1159    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -1.4536   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -1.7875   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -0.0817    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -2.6792    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -3.0130    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -3.4589    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -1.2025   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    0.6930    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -1.5568   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    0.3385    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -2.0484   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.9035    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -0.7863   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    0.2573   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    0.5081   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    0.6577    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    2.3656    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    2.7081   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    2.9138   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    2.0505    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263    0.3427    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763    1.6661    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057    2.8491   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661    1.1672   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    4.8299   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    4.0836    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    3.8799    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125   -0.8903   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.3717   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    0.0124    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -3.0296    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931   -3.6093    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -4.4104    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -2.4300   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    0.9277    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -2.8478   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -1.4643   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -2.5662   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.6449    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    2.6700    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    2.3472    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390   -1.0622   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  CHG  1   2   1
M  END
>  <PUBCHEM_COMPOUND_CID>
15488

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
10
9
6
12
3
11
4
8
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
11 0.57
12 -0.15
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.14
2 -1.01
20 -0.15
21 -0.15
22 0.14
23 0.14
24 -0.15
3 -0.55
39 0.15
4 0.65
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 0.5
53 0.15
6 0.5
7 0.56
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 3 donor
6 14 18 19 20 21 24 rings
6 8 12 13 15 16 17 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>
2

>  <PUBCHEM_CONFORMER_ID>
00003C800000000A

>  <PUBCHEM_MMFF94_ENERGY>
126.7816

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18263921035031494579
10319926 262 18339341017278506834
10366900 7 18130212796814552988
105312 117 17750498599756643541
10616163 171 18411700993476750646
107951 10 18195529194984032279
1100329 8 18408890650826202593
11014199 57 17976828906131877155
11370993 144 17917722287615724122
12173636 292 18264483979924713373
12422481 6 18196961992122207539
12553582 1 18049452727293555679
12633257 1 18268706104839058754
12788726 201 18261104175822977043
13034934 17 17841974874710939640
13140716 1 18338801220676457169
13402501 40 18343302556671270982
13544653 18 18200592634681603046
138480 1 16391834013732747923
14081887 123 18410284818204915690
14178342 30 18335695044703918114
14223421 5 18342454880825169416
14251757 5 18335714835638924588
14363568 33 17399538091025684210
14790565 3 18050855412062921753
14866123 147 18410015434094484539
15042514 8 18408328795930848481
15196674 1 18341895182193886598
15361156 5 18273498957549954492
17357779 13 18340758359831951511
17913733 40 17130131234605567176
1813 80 17604710122223454807
19591789 44 17905048049874089279
21033648 29 17917138490265899850
221490 88 18272373075281571938
22182313 1 18131631193296058494
23557571 272 18409166649165359066
23559900 14 18343294864907258816
3052486 1 18259707804587899146
3187 122 18263354948822850021
469060 322 17095527313966313367
4921388 177 18407760330616952802
5104073 3 18342734118477373562
59755656 215 18410006603472412087
6004065 56 17838601611866344631
7399639 24 18056187210496938432
81228 2 18334582373058977009
8809292 202 18341332202033035446
9709674 26 18342736329868682494

>  <PUBCHEM_SHAPE_MULTIPOLES>
478.08
9.48
4.17
1.09
8.43
0.2
0.04
-1.46
0.32
-4.8
0.41
0.35
0.11
1.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
997.922

>  <PUBCHEM_SHAPE_VOLUME>
272.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
