41211
  -OEChem-06042102353D

 37 39  0     1  0  0  0  0  0999 V2000
    3.6236    1.8087    0.5281 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.9091   -0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    0.2882    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    0.9558   -1.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -4.0095   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2212    2.0451    0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.6884    2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862    2.8294   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -0.5592   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -0.8875    1.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    0.7689   -1.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    1.1305   -0.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    0.2544    1.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -0.2883    0.1165 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0900    0.4574   -0.6765 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0601   -0.6325   -0.9788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0950   -1.6749   -0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6233   -2.7651    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081    0.0800   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -1.1252    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -0.1352    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994    0.4213    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    1.2582   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -0.3405    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.3076   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -0.6017   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -1.7084   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -2.8336    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -2.5958    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    1.3860   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -1.6935    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -4.1444   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    1.8322   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806    2.9337    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.5074    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201   -0.2745    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    0.6684    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41211

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.28
15 0.28
16 0.54
17 0.28
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.41
23 0.47
3 -0.55
30 0.4
31 0.15
32 0.4
33 0.15
34 0.5
35 0.5
36 0.4
37 0.4
4 -0.68
5 -0.68
6 -0.77
7 -0.77
8 -0.7
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000A0FB00000001

> <PUBCHEM_MMFF94_ENERGY>
21.58

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.921

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 15018554620558026487
11640471 11 17775277300578253836
12403259 415 18114467752019048437
12507560 40 18186238411585956239
12633257 1 17241043322346692897
12670546 177 12966854584572747904
12788726 201 16822772237431823674
12892183 10 16733252521611645192
13134695 92 18195805163675792142
13533116 47 18338526227227194683
13583140 156 18342735256369568471
13631057 29 17842544417429260447
13675066 3 18040720238584257431
14178342 30 17896324790512258946
14251764 38 18196928873186821529
15295992 7 18119539730401832497
17804303 29 17241906289246792791
1813 80 17342951343431040990
19049666 15 18042403530334847399
19784866 170 18260547853146706292
204376 136 18341048635507433060
20832881 197 17828203190514371155
21033648 29 18260259720701823725
21065199 12 18187650180658903121
21065201 7 16878513311041710495
21120745 212 16677828636295485044
21524375 3 18057604480821715150
21731228 192 18191301783418658106
23175994 123 18050008796524966967
23419403 2 17827614995122583390
23557571 272 17676780807379567091
23559900 14 17750242412914784239
268830 7 18201164235268689369
283562 15 17695047195873841526
2838139 119 15983684753795916744
4280585 95 12099406877552048948
474 4 18271242828113809168
495365 180 18339632365419802378
5104073 3 18188216395056612465
633830 44 17916871334678537732
7615 1 17417528004169334795
9709674 26 17822307777086666115

> <PUBCHEM_SHAPE_MULTIPOLES>
411.19
9.64
2.87
1.53
5.18
1.81
0.19
-5.12
2.68
-4.93
0
0.76
-0.41
1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.349

> <PUBCHEM_SHAPE_VOLUME>
231.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
