2555
  -OEChem-03252319403D

 31 34  0     1  0  0  0  0  0999 V2000
    0.0068   -1.2274   -2.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    3.0664   -0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.8981   -0.3107 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    2.5359   -1.4387 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -1.9136   -1.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7845   -1.8845   -1.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5029   -1.0858   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -1.0302   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    0.2459    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300    0.2867    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -1.6488    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.5509    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.9615    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    1.0267    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -0.9345    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -0.8110    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    2.2091   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    0.3748    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    0.4817    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -2.8570   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -2.8093   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -2.6706    0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -2.5604   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.9813    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    2.0268    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840   -1.4020    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -1.2472    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    0.9385    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938    1.0619    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    3.4694   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.8510   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 17  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2555

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.3
10 0.12
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.69
18 -0.15
19 -0.15
2 -0.57
20 0.1
21 0.1
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.37
31 0.37
4 -0.8
5 0.08
6 0.08
7 -0.03
8 -0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000009FB00000001

> <PUBCHEM_MMFF94_ENERGY>
97.1895

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 16515680052515889363
11086676 242 18410290302952005778
12251169 10 18272929423089791314
12382932 28 18131071515342904083
12400797 245 18408321107364577194
12403814 3 18338778075360988736
12423570 1 11482463498175699196
12633257 1 17984425131087875643
12644460 14 17973477500437908297
12696612 119 18339091461712814083
12716301 132 17686631142646918448
13172582 1 18342457040850886443
14178342 30 18270697380737584451
14761567 1 15745542886964796374
14817 1 13961353690408825788
15309172 13 17774712087303979762
15422964 175 18187359909204600994
15881359 60 18126541493007994039
16945 1 18060698381524202670
17349148 13 18272369802537740867
18219364 16 17843667881867476098
19930374 2 18267016150945138227
20511035 2 18129393733545030063
20559304 39 18267318701484710601
21421861 104 17757577496156351435
22112679 90 18054222399965474580
22149856 69 17343820113116710275
23388829 49 17982717872955484775
23419403 2 17411068239943016125
25 1 9511467748617745842
2748010 2 17909552752854400511
3797600 57 17474136639535374835
394222 165 17833858314118683217
484985 159 16810352312892612530
5845 1 17904157681557907944
6786 2 15368366843601250246
68419 9 17622725735849784076
6992083 37 18198890577828604406
81228 2 17901117325790771289
84936 31 15840149879440042166
90316 7 18189054205083103753

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
5.05
2.64
1.64
0.44
1.27
0.26
-1.2
-3.7
-0.06
1.38
-0.21
0.07
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.178

> <PUBCHEM_SHAPE_VOLUME>
194.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$