29393
 OpenBabel05082101303D

 41 41  0  0  0  0  0  0  0  0999 V2000
    4.0947    0.2381   -0.0855 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608    1.4651    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -1.0339    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089    3.4349    0.2584 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5180   -3.5371   -0.4511 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8493    2.2435    0.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -2.6348   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -0.2089   -0.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    2.3351    0.1499 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2312   -2.5382   -0.3459 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4111    0.4318   -1.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -0.1221   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -0.3894    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -0.1037   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    0.5241   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -0.3786    2.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    1.1482    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.2485   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    0.1070   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    1.2530    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -1.1438   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    0.6791   -2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.5208    3.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.1163   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.4710   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129    0.4157    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -1.3297    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570   -0.0970   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    1.5119   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -1.2025    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    0.5564    2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    2.2198    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -2.0248   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    1.3279   -3.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8907   -0.2917   -2.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104    1.1241   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    0.3042    3.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567   -1.4611    3.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.5143    4.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528   -0.3522   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    1.3560   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 23  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
29393

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
10 0.91
11 -0.98
12 0.37
13 0.37
14 0.1
17 0.13
18 0.13
19 -0.01
2 -0.65
20 -0.15
21 -0.15
3 -0.65
32 0.15
33 0.15
4 -0.52
40 0.42
41 0.42
5 -0.52
6 -0.52
7 -0.52
8 -0.84
9 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 2 acceptor
1 22 hydrophobe
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 cation
6 14 17 18 19 20 21 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000072D100000002

>  <PUBCHEM_MMFF94_ENERGY>
82.2332

>  <PUBCHEM_FEATURE_SELFOVERLAP>
66.153

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18339361985002903156
10693767 8 17844504687489306799
107951 10 17095235896061068179
10863032 1 16443057288115911011
10906281 52 18189915140179102045
10967382 1 18412539890736220606
11578080 2 13121354801881001007
12236239 1 17489870440870707053
12553582 1 18341345465250819724
12969540 114 18337653291681562573
13140716 1 18196940087619835058
13544592 271 18334297539597338089
13583140 156 17458630064050926328
13911987 19 18409455811922501308
14289901 80 15358273700641694588
14790565 3 18341058449297636657
15309172 13 18341343235830587770
15852999 172 17458909215292256179
16752209 62 18339919312659465452
16945 1 18412834598712775078
18219364 16 18338242655958231795
200 152 17060048272502521477
229495 10 17698458636861877395
2334 1 17836366317379134990
23402539 116 18200296788939278422
23419403 2 17897180211059672793
23493267 7 17385722491162723104
23558518 356 17828210886958440033
23559900 14 17313382289115326266
25 1 18263065670454987431
266924 87 18196081145268031468
2748010 2 18122643660105644358
298252 57 18262780944014291175
34934 24 18265880519085534000
350125 39 18121499317825699015
70251023 43 17910676462808522407
81228 2 17984146126192502794
9981440 41 18263354807147055930

>  <PUBCHEM_SHAPE_MULTIPOLES>
422.04
7.53
2.76
2.15
4.91
0.37
-1.82
-1.91
2.99
-0.1
0.17
-3.11
0.48
1.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
859.433

>  <PUBCHEM_SHAPE_VOLUME>
246.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
