59722265
  -OEChem-04252414493D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.3182   -0.5191    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    2.1657    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -1.7743    1.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -1.3374    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.3367   -0.1441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.9848   -0.7669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.3310    0.5696 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    1.4926    0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.3918    0.1173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7885    1.1601   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    1.1443   -0.8724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4866   -0.2479   -0.2888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7271   -0.4317    0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    0.1164    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -0.9118   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -1.6061   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.9195   -0.2848 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2005    0.4474   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    1.8200    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    1.0491    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    0.6274   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    2.1623   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    1.3058   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752   -0.9963   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.2189   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6977    0.2111    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -2.2040   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -1.6419   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    3.0197   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.9220    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850    0.3239   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289    0.8067   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797   -1.8644    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    2.6750    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642   -2.2339    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59722265

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
34
20
35
6
2
17
30
37
5
24
32
14
27
38
36
9
4
25
13
23
39
16
8
43
21
31
18
7
28
19
15
41
33
26
42
10
22
29
12
3
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 7 donor
3 5 6 16 cation
3 7 8 19 cation
5 1 9 10 11 12 rings
5 5 6 14 15 16 rings
7 7 8 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
038F4A1900000001

> <PUBCHEM_MMFF94_ENERGY>
39.193

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852118881333309
11405975 8 18263641779882456225
11471102 20 18272365352497889684
11615757 297 17917714599566228729
12236239 1 16487259871961346059
12403259 226 18335978675617262668
12403259 415 18413106177842612812
12507557 5 18342449314399984384
12507560 40 18408036325326221968
13583140 156 17751052817419169406
14289901 80 17168144503192325332
14341114 176 18408611361607784209
15196674 1 18411418388765320564
15219456 202 18410853252768328733
16945 1 18059572456401216998
18186145 218 17704069624976404164
200 152 17988915666094494669
20645477 70 18059849515782165837
21637258 2 16081636787397299002
221490 88 18340773628598820766
22854114 111 18413101762774137420
22854114 59 18341895220526553001
23402539 116 17967811674197172135
23402655 69 18059852844408563820
23557571 272 17967534541411123781
23558518 356 17476906322490036992
23559900 14 17967811600718445950
25 1 18342452613114085868
3286 77 18408601452822670828
5104073 3 18409446955768651665
5283173 99 17969204691342646253
633830 44 17988925552629500116
7495541 125 18334296478729704088
77779 3 18408604742767742861
81228 2 17335031934284046710
9709674 26 18340208471211758847

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
9.57
2
0.96
3.44
0.14
0.03
-0.03
-1.69
-0.15
-0.09
0.16
-0.02
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.29

> <PUBCHEM_SHAPE_VOLUME>
190.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$