604152
  -OEChem-10091913103D

 30 30  0     0  0  0  0  0  0999 V2000
   -2.5949   -1.4858   -1.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -1.2052    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    0.1655    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.5392    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.0762    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.1464    2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.2174    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    1.6462   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.1331   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    1.9967   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    1.2402   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -0.6553    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.3639    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -1.6848   -0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -1.3309   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    1.1437   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    2.0960    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    0.7038    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0609   -0.6104    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    1.1199    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.0911    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -1.0890    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    2.2702   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    2.8594   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    1.5277   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126    0.6453    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -0.4249    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -1.0656    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -2.3195   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -1.9287   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
604152

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
21
19
11
2
25
10
23
7
18
12
6
13
3
22
30
9
17
29
14
8
4
15
26
24
20
16
28
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.49
10 -0.15
11 -0.15
12 -0.17
13 0.14
14 -0.3
15 0.79
2 -0.55
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 0.39
30 0.15
4 -0.14
7 -0.15
8 -0.15
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000937F800000001

> <PUBCHEM_MMFF94_ENERGY>
51.9424

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18129360744223424993
11769659 78 18202277017855007006
12500047 106 17773880804904954888
12553582 1 18041284275106648930
12932764 1 18199488694905797057
13083527 12 16412072105842495755
13296908 3 17603877731580559792
13296909 8 17917705803409987585
13583140 156 16414902089927394202
14181834 199 17896597474159900084
14289901 80 17632573881533309490
14787075 74 16697219507177376952
15852999 172 17274270422468172629
16945 1 18057905574708010185
17834072 14 17823674500009498684
18186145 218 16153437138305056578
20361792 2 18187087247684891094
20871998 184 18118686504714400492
21524375 3 16816001492056626380
22112679 90 18199765763267102493
22344851 262 18410293567095411073
22802520 49 15791723113849407495
23114952 82 16516254070800259188
232386 152 17917715750527890822
23402539 116 18114178597841434890
23419403 2 17410442888484013005
23559900 14 16629984173475491764
23598291 2 18337691757614438805
25 1 16588846989857365519
2748010 2 17387145345224436208
6049 1 15719678761375066029
6338986 31 18188195564037971198
6992083 37 18270415888016436857
74978 22 17894920671234339355
81228 2 17751639841076183332
88987 49 17131011839580771953
9882013 296 14548448206148315022

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
5.7
1.83
1.62
2.69
0.81
0.16
-2.43
0.33
0.19
-0.65
-0.97
-0.6
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.864

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$