51890722
  -OEChem-04262422093D

 33 35  0     0  0  0  0  0  0999 V2000
    0.6366   -0.9667   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -2.8926    0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309    2.8867    0.4373 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5069    3.3554   -0.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.9359    0.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    3.0903    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    0.1140    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    0.2464   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    1.1473   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -0.8833    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    0.3219   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -1.4648   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -1.6727    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -0.4676   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    2.3669    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    0.6126   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    2.6181   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -0.8249   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4480   -2.3088   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -1.6779   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -1.6113    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -2.9247   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -1.0509    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    1.0806   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -2.4438    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -0.2978   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.2546   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -3.3123    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -2.4317   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421   -1.8474    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -1.4215   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -1.4244    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -3.8872   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51890722

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.37
16 -0.1
17 0.77
18 -0.05
19 0.14
2 -0.28
20 -0.15
21 -0.01
22 -0.01
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.86
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.24
6 -0.66
7 0.12
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 6 donor
5 2 18 20 21 22 rings
6 5 6 8 9 15 17 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0317CA2200000001

> <PUBCHEM_MMFF94_ENERGY>
90.2032

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18411139091400546806
11578080 2 17386832947053147684
12107183 9 18270696268662457619
12363563 72 18411142389872087718
12422481 6 17772491018593006483
12553582 1 18337968783026422242
12623949 98 18048614899882362807
13140716 1 18197496225718480992
13533116 47 18198628920627673755
13544653 18 18335707152095659423
138480 1 18410856589963354792
13911987 19 17686354465244597805
13955234 65 18053946427158342473
14790565 3 17330557544677171344
14848160 33 18411415128753417231
14863182 85 18120658195493705332
14866123 147 18051694335371172955
15042514 8 17979078175950686408
15352361 1 18410291376477941354
15635459 17 18262800794920473946
17492 89 18412543202008747983
17818456 19 17773614749346394105
19591789 44 16610266309194536354
20645477 70 18337388374051742711
20671657 53 18409729547494854795
20693207 138 18113614603778411975
20832881 197 18261393313343291843
21279426 13 18334284359086460061
21285901 2 17750781341653897157
21452121 199 18411412908603289928
21478907 32 18410856521581338905
221490 88 18408324410141381261
23114952 82 18041277776351982917
23184049 29 18337955593239533984
23558518 356 18335710403259711425
23559900 14 18408875239728871784
33824 294 18194402422898160720
3421961 26 18340204193123164323
345986 75 17846227691287541569
463206 1 18265332987733318375
5104073 3 18272084955172751699
5309563 4 18340772559126181479
54173680 148 18123191203927270992
58807428 26 16900469239488125304
59682541 52 18124850565317580759
633830 44 11025787691873157699
6433294 58 18049442844484818819
7364860 26 18267305507366392984
7970288 3 18340206297616130286
81228 2 18053103913230395384
9709674 26 18261954154225235899

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
8.91
3.96
0.95
6.11
1.88
0.03
-8.67
0.78
-2.78
-0.2
0.05
-0.41
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
926.589

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$