51634
  -OEChem-04252408483D

 36 36  0     1  0  0  0  0  0999 V2000
    3.0553   -0.6860    0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    2.0017    1.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    3.1465   -0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -2.9930   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -0.4629   -0.8366 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9444   -1.0157   -0.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7093   -0.2145    0.5259 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7780    1.2749    0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4025    1.8300   -0.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2993    0.9489   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.6562    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -2.5153   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -0.2288   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -0.4429    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    0.0132    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -0.9392   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -0.3423    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.4449   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.9339    0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    1.3925   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.9938   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978   -0.1222    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.7166    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -3.0804   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -2.7118    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -0.7910   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    0.8350   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -1.5724    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882    2.9423    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    3.4797   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    0.1118    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -1.5040    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144   -2.8925   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -0.1547    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    1.0806    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165   -0.5414   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51634

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
19
10
9
7
15
1
14
3
18
17
11
12
13
4
16
8
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.27
12 0.28
2 -0.68
28 0.4
29 0.4
3 -0.68
30 0.4
33 0.4
4 -0.68
5 -0.81
6 0.27
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 cation
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000C9B200000002

> <PUBCHEM_MMFF94_ENERGY>
26.7619

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409447016003525615
10465860 228 18341905108000236881
10493431 412 18123745628518549912
10980938 120 18410291453939885309
11471102 22 18410294692234606243
12251169 10 18343862204100822675
12346645 6 18337674216999585429
12725867 57 18336839597368936223
12824470 246 16881595138807726106
13922767 16 18335140886875605617
14252887 29 18261117348498418083
14817 1 9860262841642733068
15490181 8 17835521900580261854
15501101 241 18335422352740304903
15502708 68 18339920523439322727
15775835 57 17702666708337638585
16945 1 18271230664808326118
20559304 39 18339372911172844053
20645477 70 18261390075022385327
20871998 22 18264772064666168623
21524375 3 17842280551617476557
23526113 38 17677348129388357875
2748010 2 18192120812091371340
31174 14 18340481171206065731
54173680 148 17330274966014756182
7364860 26 18343308058788134167
81228 2 17684380459672442637

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
5.93
2.85
1
10.16
0.03
0
-0.8
-2.17
-2.9
0.36
-0.11
0.29
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.972

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$