2755953
  -OEChem-05251306513D

 35 35  0     1  0  0  0  0  0999 V2000
    2.5107   -0.1547    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.2744   -1.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -2.9384    1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560   -2.7682   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -0.8061    0.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    0.4632    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    1.9148   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    0.3986    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -0.3081   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -1.0010   -0.3505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8210    0.1699   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -0.1856   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.5666   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.8247    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -2.3209    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349    1.6478   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    1.9058    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    2.3172    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    2.4932   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    2.0455   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    2.3886    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.6402    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.9107    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908    0.8551    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   -0.0401   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -1.3893   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218   -0.1147   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -1.0852   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -1.1369    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    0.0510   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.5157    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    1.9678   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    2.4250    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    3.1582    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -3.7759    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2755953

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
3
20
22
16
23
14
24
6
8
9
12
18
15
10
17
13
21
2
7
11
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.5
11 -0.14
12 0.78
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
2 -0.57
29 0.37
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
4 -0.57
5 -0.73
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 15 anion
4 6 7 8 9 hydrophobe
6 11 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002A0D7100000001

> <PUBCHEM_MMFF94_ENERGY>
47.3678

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
121448 382 18343011182285222107
12346177 29 18410008866598527550
12500047 106 18410295800631574222
12633257 1 18334568028385536444
12788726 201 18191587673105226202
13583140 156 17530684307529326977
14123255 52 18338234843365403401
14178000 22 18336537214644513221
14178342 30 18334288803887384090
14251764 38 17702930556911596192
15239191 94 11314029071784017216
15309172 13 18188493467185539309
15534591 1 17916591934207674913
1741750 31 18412824663984070418
18186145 218 18270687445940047828
19765921 60 18057318393129275881
20300324 65 17203317897566664973
204376 136 18335143038348402257
20510252 161 18267022936846097835
20645477 56 18411704291832051960
21339142 149 18130784573025637173
21524375 3 18341048506552867149
21731228 192 18261398793294072619
22079108 93 18272662216643258545
22182937 141 18342464750454560401
23402539 116 18270950332630442231
23419403 2 17129286839413353259
23557571 272 18200324336854240054
23559900 14 18273215262628792238
305870 269 18120657933447406817
312423 11 17895765131046462030
4028521 119 17988638541260830321
474 4 18195811773767623433
5706482 22 18333729100681052203
59755656 520 18269564857832675135
6049 1 17773609384873861096
633830 44 17914340078448937301
68521 5 18267020738371591807
6992083 37 17967250918486391948
74978 22 18410015450862403028
7615 1 17750520757292456644
81228 2 18192448565314283451
84936 182 17911230625000172297
9709674 26 18131635582146032390
9981440 41 17988631991636060274

> <PUBCHEM_SHAPE_MULTIPOLES>
341.97
8.27
2.71
1.25
7.94
1.73
-0.02
-4.45
0.07
-2.91
-0.51
0.06
-0.2
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.637

> <PUBCHEM_SHAPE_VOLUME>
195.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$