12460
  -OEChem-05102406573D

 31 32  0     1  0  0  0  0  0999 V2000
    0.7090    1.5936    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.3545   -0.2278 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918   -0.7623   -0.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3666    0.4373   -0.4220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9912    0.8586    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.9826    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -1.9739   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    0.1768   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547   -1.4069    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    0.8033   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -0.6886    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    0.5639   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -0.9281    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -0.3018    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -1.0391    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943    0.6824   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    1.1849    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.6554    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526    2.8743    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    2.2593   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -2.8691   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.2359   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -1.7798   -1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -1.7540    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -1.0457    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -2.2647   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    1.4813   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -1.1791    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776    1.0521   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416   -1.5972    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624   -0.4869    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  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
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12460

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
4
3
1
9
11
6
12
13
7
5
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.81
27 0.15
28 0.15
29 0.15
3 0.27
30 0.15
31 0.15
4 0.42
5 0.27
6 0.28
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 1 2 3 4 5 6 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000030AC00000008

> <PUBCHEM_MMFF94_ENERGY>
35.4943

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18273213088652543510
10465860 250 18187918422862558546
10608611 8 18334008410920672013
10980938 120 18342738563346504872
11471102 20 18413103957138578173
11471102 22 18411421734555159920
11578080 2 14058381614399418870
12032990 46 18339083687996146654
124424 183 18187358792496941594
12500047 106 17531519893680254103
12932764 1 18339085989766087151
13296908 3 18261111880646087491
13581323 91 16660362584618249123
14251717 144 18272646852986006343
15219456 202 18334574667887822993
15279308 132 17894351064145153339
15309172 13 18272653497142008086
15653759 3 17967533480047630105
15775835 57 17987517172496635532
16945 1 18272938201971048686
18175812 5 18261110789787743479
18186145 218 17917435366631154692
19049666 15 18189612735720743237
200 152 18060128848018549255
20201158 50 18337110077271774695
20279233 1 18260545645248361089
204376 136 18056754554107250128
20645464 45 18187081767633649433
20645477 70 18341606001676523655
20715346 28 18260827145847325293
20871998 22 17985836934552293390
21061003 4 18342183219463614722
21501502 16 18267583696508505999
21639500 275 18130215072973101049
21730867 7 18410577322451894408
23402539 116 18041266704484845687
23559900 14 17895471432672162474
2748010 2 18409443713189739828
3248919 1 16845579733364200743
474 4 16700029777335857296
57812782 119 18260261966916510793
69090 78 18337103558012657223
7364860 26 17751373995042390629
77492 1 16917349251097659069
81228 2 17836374743973555712
8809292 202 18186805755370185683

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
6.33
1.76
0.98
1.12
0.08
0
-0.63
-0.62
-1.33
0.09
0.44
-0.15
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.985

> <PUBCHEM_SHAPE_VOLUME>
158.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$