10014338
  -OEChem-05052414063D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.2528   -1.4598    1.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.3315    0.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    1.4913    0.9268 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -0.8092   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -1.1478    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -1.9460   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -2.1593   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -0.0671   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -0.9610    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    0.8122    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    1.0344    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -0.1432    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    1.8659    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    0.4003   -1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    0.0511    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    1.1697   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441    0.8203    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    1.3795   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -2.5555   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -2.9662   -1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170   -0.3916   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    1.1410    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194    1.4680   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    1.9018    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.8896   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450    0.2703   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -0.3746    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6059   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749    0.9841    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9463    1.9787   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10014338

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.4
11 0.03
12 0.09
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 0.29
20 0.15
21 0.15
22 0.06
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
4 -0.2
5 -0.24
6 -0.15
7 -0.15
8 -0.11
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 2 3 10 cation
5 2 4 5 6 7 rings
6 12 14 15 16 17 18 rings
6 2 3 4 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0098CE8200000001

> <PUBCHEM_MMFF94_ENERGY>
51.1162

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14476954597509434361
10498660 4 17895751773719842541
10751810 167 15626218001377216093
10871710 139 16751007731788043380
11132069 177 17822018596985533997
11471102 20 18202285775456619884
11725454 13 18335410292371930458
12236239 1 16486977249985865151
12251169 10 13190343460996045465
12403259 415 18260838063754256223
12596602 18 14996292447742683196
12654215 9 18342179942983777622
12670546 56 17458613549690521098
12730499 353 18340775866630131787
12892183 10 15936681605906166032
13103583 49 12035725345644714189
13134695 92 18050835625095510422
13538477 17 15358561750960140931
13965767 371 15649851853229110661
14739800 52 16734408194854335340
15219456 202 18408609145067055683
15375462 478 14056999403992872671
16945 1 18129659690730936759
1813 80 16769873766662325238
18186145 218 18202567276087083438
18219364 16 18200324345444226610
192875 21 17632576011873946602
19786989 88 18343014450650099279
19862831 5 16272207496296125857
20645477 70 18131361778134107446
20871999 31 13901912210852884889
21639500 275 18131631175235253698
21947302 44 18339077086225172395
22149856 69 16445603616700225765
231179 274 18335138691778221224
23402539 116 17969783184429634187
23402655 69 17704075074994698657
23557571 272 17968962853996630339
23559900 14 17605003524018774590
23598291 2 16772687489842030611
25 1 18201721755987802534
27216 239 18190460656495908280
2748010 2 17772476943774252026
3082319 5 16917061144865536197
427121 178 17603872139664937713
474 4 18272087218631481217
633830 44 17703247151539693636
77492 1 16486697961332273891
81228 2 17752509782539059179
83771 10 8502377736764932554
90316 7 15140959522320782767

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
8.1
1.99
1.39
0.43
0.44
0.1
-5.7
-0.92
-1.33
-0.25
0.83
0.17
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.893

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$