51374475
  -OEChem-04262402553D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.5341   -1.6786    0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    2.1812   -1.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378    2.5807    0.0318 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0035    1.7727    1.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   -0.9512    0.8222 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8015   -1.2579    0.7570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    1.6166    0.7421 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.7679    0.6312   -0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -0.2933   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.2965    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.3028   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.4149   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -1.5885   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.7191   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -0.0140   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -0.4088    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -2.2940   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -0.9687    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -1.7041   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5545    1.1264   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183   -0.4831    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    1.3579   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -2.0666   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.6504   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -0.9439    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    0.0373    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -3.3020   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309   -2.2533    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -2.1183    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 21  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  3   3  -1   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
51374475

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
8
6
5
4
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.13
11 0.03
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.62
19 -0.15
2 -0.57
20 0.77
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.52
4 -0.52
5 -0.86
6 -0.49
7 0.91
8 -0.66
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 donor
1 8 donor
6 6 8 11 18 20 21 rings
6 9 10 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
030FE98B00000002

> <PUBCHEM_MMFF94_ENERGY>
77.8708

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.796

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18411700945968138969
11545043 162 18260547775357175389
12236239 1 15936411126034904175
12403259 415 18335138666040209109
12507560 40 18409728465078713396
12616971 3 17203886357878335077
13533116 47 18273219698538848307
13583140 156 18130218354259283790
13675066 3 18408041814436766863
13955234 65 18343298193749162184
14341114 176 18272091587129724602
14386348 63 18335706018192742310
14866123 147 16757761417938002642
15042514 8 17969514865243725915
15961568 22 17603870069718425724
17349148 13 16200147664717361126
17844677 252 18410580560941969501
1813 80 16515684463542196437
18222031 100 16732703865498880079
19433438 28 18335137583571131277
20645477 70 18130791131525386814
21033648 29 18341597201320474769
21065198 57 18410573968008518406
21065199 12 18408884048738522300
21065201 7 17894628119621433085
23402539 116 18261107474837862767
23557571 272 18187081749873927901
23559900 14 18408040693418797012
239999 70 18334577945443787578
312423 11 17631750282662251184
351380 180 18343299240929930303
4214541 1 18261957349464392589
495365 180 18131062766879611282
5104073 3 18408887308771778777
5281201 14 18410857642209185052
542803 24 15339115727923217943
5924683 9 18200870794587601079
59755656 215 17968374529793051959
7495541 125 18335139770147237582
9709674 26 18261960746657117787

> <PUBCHEM_SHAPE_MULTIPOLES>
387.88
12.79
2.2
1.09
6.75
0.53
-0.14
-2.2
-1.88
-1.9
-0.06
-0.14
0.24
2.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.733

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$