40634
  -OEChem-04262405493D

 36 37  0     1  0  0  0  0  0999 V2000
    1.1451    1.0647    0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -0.9838   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -0.6209   -1.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    0.5834   -1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    0.2083    0.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0344   -1.1660    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -1.8573    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -0.8966    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.4859    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -1.3827    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    1.3670    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    0.9236    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.8734   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -0.5010   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    0.0976   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402   -2.8551   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    2.8454    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    1.8141   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -1.0322    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.8150    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -2.7036    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -2.2447   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    0.3281    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.8815    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.1586    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -3.2341    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -3.0881   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -3.4295   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    3.1135    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    3.2730   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    3.3374    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    2.6061   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825    1.3232   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    2.2647    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -1.8811   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616   -0.7061   -1.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40634

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.14
11 -0.14
13 -0.14
14 0.08
15 0.66
16 0.14
17 0.14
18 0.14
2 -0.53
3 -0.65
35 0.45
36 0.5
4 -0.57
5 0.34
7 0.14
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 1 5 6 7 8 9 rings
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00009EBA00000001

> <PUBCHEM_MMFF94_ENERGY>
57.5955

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409727339808129965
10967382 1 18338507629702083955
11132069 177 18412538812636249289
11578080 2 17172604221302974076
11640471 11 17386866065255407324
12173636 292 18338227147026680397
12202030 40 16774077409736101486
12236239 1 17676199200209505424
12423570 1 12502175149098955418
12553582 1 18337953510497133971
13134695 92 15430577551130046076
13140716 1 17977100494441460619
13221675 6 18410011082843902179
13296908 3 17989204854115108881
13538477 17 18261109651689968666
14115302 16 18187644747050676102
14614273 12 18188191161606711749
15219456 202 17846777429737034328
15309172 13 18339930299127734785
15775835 57 18335143029320702232
16752209 62 18410006629036552215
16945 1 18336826484981545923
18186145 218 18201718405871425745
19868273 293 18261673684075446805
19868273 325 18410293657157913821
20510252 161 18272929423432624321
20645476 183 18113626659624939431
21197605 99 14082626198481546442
21501502 16 18264202526449173763
22802520 49 18202294592956160174
2334 1 17472696305294116875
23402539 116 18199731669826912156
23419403 2 17181603844229740164
23493267 7 17822303357100718419
23557571 272 18272650198923687944
23559900 14 18343304743827398484
23598291 2 17750510663903318858
2748010 2 17688864655022802163
350125 39 17977104556974295449
537710 114 18333730230462964975
7364860 26 18125714591766463122
77492 1 17603580854961797784
81228 2 18412832403721015889
9709674 26 18272646895893344638
9981440 41 17248943473208458460

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
5.87
2.56
1.07
0.48
0.2
0.29
-0.56
0.8
-1.88
-0.24
1.16
-0.09
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.859

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$