71392
  -OEChem-05112422063D

 45 47  0     1  0  0  0  0  0999 V2000
    0.6807   -0.6049    1.0212 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    2.0783   -2.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151   -1.3690   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -0.1544    1.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    2.1186    1.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    0.9043   -0.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431    1.7835   -0.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    2.2278    0.3015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    1.0358    0.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8101   -1.3812   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -0.4153   -0.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8095    2.0855    0.0517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9254    1.7829   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -2.7782    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -1.5177   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.6119    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    1.8269    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.4751   -0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1711   -0.0003   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609   -0.5752    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -0.7720   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -2.2584   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704   -2.0611    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -2.8190    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    1.4096    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.4082   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    3.1096    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -3.4412    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -3.2449   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000   -2.7561    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -2.1618   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -0.5542   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -1.9704   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    1.5267   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    1.8066   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -1.5098    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.1167    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -0.3634    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    3.2254    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    2.0994    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -0.3228   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -2.7465   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -2.5018   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.5315    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203   -3.8897    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71392

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
28
14
27
6
22
19
15
3
26
31
32
4
7
30
25
21
10
34
17
20
29
33
11
24
16
5
2
8
9
13
18
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.45
10 0.23
11 0.36
12 0.28
13 0.58
16 0.66
17 0.57
18 0.47
19 -0.28
2 -0.57
20 0.28
21 -0.29
22 0.28
23 -0.29
24 -0.29
3 -0.65
34 0.37
36 0.5
39 0.36
4 -0.57
40 0.36
41 0.15
44 0.15
45 0.15
5 -0.57
6 -0.59
7 -0.65
8 -0.99
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 cation
1 8 donor
3 10 14 15 hydrophobe
3 3 4 16 anion
4 6 9 12 13 rings
6 19 20 21 22 23 24 rings
7 1 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
000116E000000001

> <PUBCHEM_MMFF94_ENERGY>
46.6253

> <PUBCHEM_FEATURE_SELFOVERLAP>
64.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408040706245598553
10366900 7 17202185340286206785
10616163 171 18413390925673918031
10675989 125 17187275773535613981
10759866 29 17752774798941907308
11135609 12 18335997401395222075
12553582 1 18126575737251684911
12633257 1 18187081724262015861
13009979 54 18410583885394304148
13140716 1 18412546522023755649
13224815 77 18340771554160920811
14081887 123 18200580415525857810
14178342 30 18270970028976200976
14787075 74 18129934710994222744
17349148 13 18260548931146425162
17980427 23 18333725840964781472
21634736 98 18260834829638704916
221490 88 18337112362283897696
23402539 116 18041842810007561890
23557571 272 18202284684413841339
23558518 356 18114470062421608849
23559900 14 18341036497677407345
23598288 3 18343868827156359477
312423 11 18115316690627453479
392239 28 17988348343748263704
463206 1 18053652861944385935
9709674 26 18271807874184961047

> <PUBCHEM_SHAPE_MULTIPOLES>
459.34
8.49
3.26
1.48
1.04
0.18
0.2
3.57
-0.68
-1.61
0.19
-0.01
-0.05
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.455

> <PUBCHEM_SHAPE_VOLUME>
262.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$