132327106
  -OEChem-06192423313D

 33 34  0     0  0  0  0  0  0999 V2000
    3.3033   -0.9789   -0.0681 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -2.2483   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -0.3078   -0.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.0937   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    0.0659    0.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    2.9656    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    2.3871   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    1.9355    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    1.0763    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.5472    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -0.3290   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.1480   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    2.4021   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    1.5126   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.2850   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -1.2534    1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -1.7793    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -2.7650    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    3.3148    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    3.8310   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    3.0980   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5789    2.2131   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    1.2226    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    0.6920    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -1.4021    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    3.4705   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    1.9064   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088   -1.9521    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -0.3028    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -1.6815    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -1.3252    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -3.1326    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923   -3.2262   -0.9175 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 12  1  0  0  0  0
  1 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
132327106

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.2
10 0.12
11 -0.15
12 -0.01
13 -0.15
14 -0.15
15 0.62
16 0.11
17 -0.14
18 -0.3
2 -0.65
25 0.15
26 0.15
27 0.15
3 -0.65
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.48
6 0.14
8 -0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings
6 8 10 11 12 13 14 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>
3

> <PUBCHEM_CONFORMER_ID>
07E326C200000001

> <PUBCHEM_MMFF94_ENERGY>
47.2605

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339647746051208398
10967382 1 18051132484349234349
10989021 7 18339924947382218731
11578080 2 17488446633289656641
11680986 33 18341601646595990137
116883 192 18411700993523924639
12403259 327 15410344376236132175
12553582 1 18268707384328213558
13083527 12 18120632863807826352
13140716 1 18412258432723354881
13583140 156 14333139546085719559
14178342 30 18265598923696934154
14223421 5 18341607161555304040
14790565 3 17328876898742525997
15042514 8 18337393725781271825
15375462 189 18186805759828657538
15415430 112 18338246972664024124
15669948 3 18336546002247684552
16945 1 18267303140449308608
20291156 8 18338237175368945955
20559304 39 18195246843491101296
20645477 70 18048309239569826703
20871998 22 18194686088703883161
21452121 199 18264760124672916776
21478907 32 18410292549647143187
21501502 16 18409173241697844628
21634736 98 18334860562523057396
2255824 54 17545602717850339637
23184049 29 18409443700146361408
2334 1 18338796839688248997
23557571 272 18201163127098483476
23558518 356 18260831518192916393
23559900 14 18412536630777434800
2748010 2 18340477962950008725
3084891 72 17833822772942795185
3091708 16 8989727474232193673
34934 24 18263359209873727176
352729 6 18341052896067914205
54173680 148 18338518543055896161
58807428 26 17476359400806315409
5902787 121 18408317770507037744
7364860 26 18125442166190600640
81228 2 18338505348905904465
8809292 202 18408609136556210001
9709674 26 18199187278675447750

> <PUBCHEM_SHAPE_MULTIPOLES>
351.69
7.04
3.52
0.86
2.08
0.7
0.2
-5.23
0.47
-2.59
-0.12
0.54
-0.32
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.375

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
