62340113
  -OEChem-05052411183D

 33 34  0     0  0  0  0  0  0999 V2000
    0.3913    0.9579   -1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -0.3226    0.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    2.2574    0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -1.4197   -0.2177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -0.1665    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.2875    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469    1.1064    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -1.1357   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -0.0995   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    0.2286   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    0.8952    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    1.2585    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -2.6647   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5498    0.1374    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    0.5102    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    2.3391    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -0.8386    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -1.7558    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -1.1268    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361   -1.9981   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1862    2.2447    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -3.4148   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -2.9378    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -2.7292   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279    0.2559   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539    1.2481    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    2.6761   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    2.5252    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    2.9639    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    3.1689    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.1648    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -1.1620    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -2.8198    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62340113

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.54
11 -0.14
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 0.16
19 0.37
2 -0.55
20 0.15
21 0.15
25 0.15
26 0.15
3 -0.9
30 0.4
31 0.4
32 0.15
33 0.15
4 -0.62
5 0.12
6 -0.14
7 0.1
8 -0.15
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 4 9 11 15 17 18 rings
6 5 6 7 8 12 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>
2

> <PUBCHEM_CONFORMER_ID>
03B73C1100000003

> <PUBCHEM_MMFF94_ENERGY>
79.516

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917990594185749306
10616163 171 18340771562603760126
11370993 70 18341890775151492763
12107183 9 17762900965984044960
12251169 10 18411135827346214542
12500047 106 18411695491486182483
12633257 1 18270970050393067208
13167823 11 18410291423553646730
13583140 156 17632283627448266810
13675066 3 18040439914584968169
14289901 80 18341331209689777640
14341114 176 18413112762264529768
14866123 147 16902159193249799602
15196674 1 18410573993809964115
15375462 478 18201999919545130884
15442244 35 18338800013885131296
15536298 74 18411700984807447850
17492 89 18337112379301100586
17804303 29 18410581651821178934
17834074 16 18411136931010553690
1813 80 17095526171488786206
19050596 39 18412545439649272648
200 152 18272644662784534053
20281475 54 18188208711286383190
20510252 161 18200596895684819449
20645477 70 18412263921865814198
21065198 57 18411699889437670208
21065199 12 18412262852323453320
21267235 1 18410020943962252147
221490 88 18337398252703435474
23402539 116 18272362062816626765
23557571 272 17988655098422728545
23559900 14 18342454833538259784
26918003 58 18408318895424582787
351380 180 18342453729631541721
3545911 37 18412827992847462384
42 15 18335703823258459282
4214541 1 18411136922394043961
474 4 17605278569714097836
5104073 3 18411139151371308185
5374978 207 18341612628821467849
58051976 100 18410013255717578359
67856867 119 18265047106262151680
69090 78 18411134723550396251
77779 3 18411419513983175802
9709674 26 18341900692262822815
9981440 41 17251186497502105321

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
9.18
2.33
0.76
1.01
0.15
0.14
1.07
-1.21
-0.16
-0.1
0.11
-0.11
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.5

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$