59591600
  -OEChem-05072417073D

 34 35  0     0  0  0  0  0  0999 V2000
    0.0099   -1.4775    0.2402 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.5064   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -0.1662   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -1.5542    1.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    2.0281    0.3872 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1134    1.1454    0.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -0.6417   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.1566   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -2.8493   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    0.3687    0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -0.2476    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323   -0.7659   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    0.8896   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509    1.1309    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486    0.8143    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    1.2550    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.0813    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847    0.1204   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    1.2186   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -3.7859   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -2.9312   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -2.7324   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060    0.5153    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -0.8103    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -1.5511   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.2066   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    2.0407    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -0.2378    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040    0.0134   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5228    1.7899   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    2.7596    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754    1.9373   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6294    0.8542    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759    1.6784   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 19  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59591600

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
55
52
26
3
21
16
48
15
34
23
30
22
24
19
43
27
11
8
29
28
46
4
41
53
54
12
9
5
47
40
37
49
51
36
25
56
13
45
32
7
6
39
44
2
50
33
14
42
10
31
38
35
17
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.35
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.35
30 0.15
31 0.4
32 0.4
33 0.4
34 0.4
4 -0.7
5 -0.9
6 -0.9
7 0.08
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
6 7 10 12 14 16 18 rings
6 8 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
038D4BB000000001

> <PUBCHEM_MMFF94_ENERGY>
69.7023

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17603588534495393088
10498660 4 17989204820203965097
11089746 13 18338793520380272588
12236239 1 18335696143846345666
12507557 5 17822010951574761253
12633257 1 15791740731821274593
12892183 10 14779535764708476193
12916748 109 18271812353619735175
13288520 33 8502377732612370549
13583140 156 16950564436505294227
13675066 3 15068336808949123843
14251764 30 11097843069908498776
14251764 38 18055909046487118344
14341114 176 14923946747551435580
14576447 43 11600010942588527380
15342168 16 18334020462946590261
15342816 4 9799694813687321440
15880784 105 11025799790679719796
167882 2 18272095951007285446
1813 80 10159701330158939442
18222031 100 8142082026980883057
193927 3 8286190691339364137
200 152 12823306705926261046
204376 136 17821729442312269403
20871999 31 14548744984483865451
212916 134 18200580489015289154
21524375 3 18334010618291145455
22950370 63 8718834201653246508
23402539 116 18202278130509999636
235170 7 15985111798949073029
23557571 272 17418091074460942095
23559900 14 17775291569224450046
314194 84 10663818598216199061
3268164 11 17846770832662110197
3472631 163 18273496771496158821
351380 180 17988640822215219832
4028521 119 17775287162050141945
4325135 7 18187085088012959307
474 4 18260548909402686371
5104073 3 17169266147567696080
57724786 102 17458638825557669452
5924683 9 15936702574595544393
59682541 52 16844736300508555508
6328613 192 18263086677557601444
633830 44 18260831483680255718
76465 3 9367342630830825799
9981440 41 18410858776096856507

> <PUBCHEM_SHAPE_MULTIPOLES>
367.29
12.26
2.01
1.19
0.94
1.04
-0.09
-8.45
0.36
-0.64
0.05
0.27
0.06
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.599

> <PUBCHEM_SHAPE_VOLUME>
210.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$