60385512
  -OEChem-04192421063D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.7809    1.7230    0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -0.2285    0.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986    0.1546    0.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -2.5132    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -1.6752   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -2.2280    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.7465   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    0.2041   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    0.6695    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -0.3276   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    1.5605   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    0.3298   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    1.0217   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    1.9643   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    0.1365   -1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -0.1468   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239   -0.1651   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    0.2668    1.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -3.5790    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -2.2726    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -1.8937   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221   -1.9267    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -2.7152    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -2.6504   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -1.0606   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    2.3410   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    1.3346   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    3.0197   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    0.2055   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3511   -0.3225    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318   -0.3726   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.3198    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    1.3222    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.1219    2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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>
60385512

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
6
9
10
13
18
16
3
14
15
1
7
12
11
8
17
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 -0.24
13 -0.15
14 -0.15
15 -0.15
16 -0.3
17 -0.15
18 0.26
2 -0.48
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.05
30 0.15
31 0.15
5 0.3
6 0.14
7 -0.14
8 0.12
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_CONFORMER_ID>
039968E800000004

> <PUBCHEM_MMFF94_ENERGY>
51.4407

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18409731768356768242
11471102 20 18409164415940523404
11615757 297 18342457041003769719
12236239 1 17918276446119282185
13009979 54 17629200407966155554
13140716 1 18266175209581656354
13380535 76 18410011074470199786
13583140 156 16950836007329748280
13862211 1 18337387120670826706
14251717 144 18409725145327404318
15219456 202 17967534553963566307
15309172 13 18335989743499915163
15375358 24 17748821908695547207
15375462 189 18131351899524385497
16752209 62 16845278399070753517
16945 1 18409729526115002858
1813 80 17769667395076053990
18186145 218 18411141350616154564
18219364 16 18259989305017564713
19422 9 17846782884166113231
200 152 18342171154969207997
20279233 1 17530966873733328291
204376 136 18262521515035879316
20645477 70 18335132055721653999
21618674 53 17703525349519687179
21639500 275 18409158922487441254
22094290 60 15985106323107915193
22112679 90 17561080272435687745
22854114 111 18407759227052924942
231179 274 17822282496702939758
23402539 116 18131913754372273172
23402655 69 18342171150595236636
23419403 2 12625154197499818344
23557571 272 16877949326074829229
23559900 14 16298383505436997818
23598291 2 17987523610641835295
25 1 18408602587063354046
2748010 2 18122071059571757282
3060560 45 18335697252496580022
4409770 3 15173852920110389313
474 4 18339642347177051340
543358 83 18194397788781624029
57096353 35 18272930535417638733
603831 33 18202274797446488341
633830 44 18271261464066376044
77492 1 17917992754691442539
81539 233 18040432196497289998
8272917 22 18339080380818418999
9981440 41 16335511015077734624

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
8.22
2.05
1.2
2.08
0.87
0.14
-1.62
-1.03
-2.22
0.24
1.74
-0.11
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
769.35

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$