155213257
  -OEChem-04242409053D

 31 33  0     0  0  0  0  0  0999 V2000
   -4.0826   -0.0755    0.7319 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624    0.5318   -0.5495 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720   -1.5740   -0.7788 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947   -0.7136    1.2060 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288   -1.4929    1.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625    0.8635    1.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885    0.5014    0.3403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -0.0639    0.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    1.8820   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.1339   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -1.3380   -1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0600   -1.2864   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    1.6770   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.7629    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.4540   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    1.3821   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -0.7738    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7268   -0.1455   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    1.0824   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -1.0736    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834   -0.4658   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642    0.8006   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -2.0263   -1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -1.2364   -2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9929   -1.1484   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502   -1.9492   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    2.4257   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    2.3464   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -1.5187    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    1.8180   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -2.0327    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213257

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.26
10 -0.08
11 -0.2
12 -0.2
13 0.04
14 0.46
15 0.05
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.34
20 -0.15
21 1.16
22 0.1
23 0.1
24 0.1
25 0.1
26 0.1
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
4 -0.34
5 -0.65
6 -0.65
7 0.58
8 -0.71
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 9 acceptor
3 8 9 14 cation
5 7 8 9 13 14 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
09405DC900000001

> <PUBCHEM_MMFF94_ENERGY>
61.4231

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14189569749952284578
10366900 7 18335419071163628138
10447042 23 18040147414548657782
106641 1 16558459889842468938
10803635 8 16443344282447603963
11045977 3 16487246699460407115
11046707 91 18131068255921499461
11315181 36 18060137657001981969
11524674 6 15554445197872490263
117890 112 11602540922927867822
11796584 16 15285356215427843752
12236239 1 18201721751455497397
12516196 113 18343018904193627097
12555020 224 18114178661986531987
12596602 18 16702302347484810810
12616971 3 18339092548571765537
12670543 26 16805315578847564261
12892183 10 14404920071746348797
13288520 33 18130786772470879333
13583140 156 15410894025123503033
13668630 136 18410854382651059759
13760787 5 18260275174115376645
13782708 43 17988926626751346630
13862211 1 18334852801654264594
14508225 48 18113892776136847029
15183329 4 13045934690530846256
15188451 53 16630237104705838103
15716309 27 17846499235746131103
15880784 105 17775283897785307067
17844677 252 17275107227920677800
17857418 61 18409445886284786442
18222031 100 18409160026304903976
18927931 339 18187375315716021355
19489759 90 13984663655040675137
19784866 240 18340766040077034447
200 152 18407757036714731301
20028762 73 18343861130512467158
20281389 69 10447930555169880814
20645477 56 11527946742315762001
21033648 29 12036025624357037798
21054139 6 18342449374398138551
21236236 1 18335420124111675277
21267235 1 18188221943421011930
21315759 148 16128664058577641902
21637258 2 17632286900418899327
21682296 61 18127982918862411782
220451 1 17989215823672618422
23081809 10 18412832382335843260
23402539 116 18334857199616490045
23522609 53 18126316144891728912
23559900 14 17895474842243511104
23569914 152 16960094737044619983
23590187 198 18202566168048811575
2871803 45 18040432183432773842
2916195 48 8286199444340152391
29717793 49 18408605850985265716
3004659 81 17967527995369137749
3009799 131 17458057179458367549
314194 84 18409169896213525602
34797466 226 17418379134250628772
397830 11 15984523629021425626
4015057 19 18115029731162687545
4325135 7 18341612637981056332
4340502 62 15554450699773049180
441001 317 12107789605613946239
465052 167 18272654588084956663
49783359 22 18060420205166518095
5104073 3 17489030474037540321
5283173 99 17023170592509397437
559249 180 18272369768314964279
57483677 66 18273495654535227134
57583515 80 17749385944969739209
59755656 215 18040715840417050874
59755656 520 10015866491947628533
602551 16 16845289492343596975
7495541 125 17274816987031578400
9709674 26 18262245412725925298

> <PUBCHEM_SHAPE_MULTIPOLES>
387.52
15.22
1.6
1.15
2.43
0.16
0.05
-6.28
-1.66
-0.43
-0.22
-1.28
-0.23
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.092

> <PUBCHEM_SHAPE_VOLUME>
220.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
