4375
  -OEChem-05072405433D

 28 30  0     0  0  0  0  0  0999 V2000
    3.2996    1.8986    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069   -1.7780    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -1.3497   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -0.1693   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    0.0650   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.4495   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -1.3289    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -0.7216    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.7695   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    1.6893   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871   -0.7163    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -2.0325    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.0019   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006    1.7105   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    0.5243    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.6572   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    0.3303    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -2.7515    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    1.8535   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    2.6230   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564   -1.6398    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -3.1130    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    2.6640   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    0.5626    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -1.1762   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    0.3882   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   -0.3709    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3205    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4375

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.15
11 -0.15
12 0.16
13 0.4
14 -0.15
15 -0.15
16 0.54
17 0.3
18 0.27
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
3 -0.62
4 -0.73
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000111700000001

> <PUBCHEM_MMFF94_ENERGY>
34.3262

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17545884192638049098
10608611 8 18337389327745537477
10967382 1 18410575063473247941
11578080 2 16662883618478026326
12236239 1 17821728347411814400
12346645 44 18409448068376092675
12390115 104 18128553591035019513
12403259 415 18342451560610247736
12644460 14 18114462241275503210
13140716 1 18121509209098263619
13214271 11 18335139808717677031
13380535 76 18410013234316653179
13583140 156 16805317804031169705
14251764 18 18260260855395733106
14897335 6 18411135818613985023
15042514 8 18193842771781069627
15196674 1 18410855412904782951
15442244 35 18050848814776169291
15536298 74 18342177704799778078
16945 1 18410295852187031823
18186145 218 18200884967430479581
200 152 17775564243222398815
20510252 161 18343024363656080297
20645477 56 18411983567653514828
20645477 70 18130227034420344511
21267235 1 18410019857187735691
21501502 16 18339355258920632507
21524375 3 18410293614081796202
23366157 5 17897451592583857514
23402539 116 18271800241796110540
23402655 69 18271800160777359229
23559900 14 18273495672442869080
2748010 2 18265339417504244551
2916195 48 18059563733407249616
3004659 81 18334583400664319878
335352 9 18410573968462218780
351380 180 18342174483800990404
3545911 37 18410013217384398533
366044 4 18410855468845015314
4214541 1 18410855468807988036
474 4 17676775356849966196
4990 188 17989213633313014478
5104073 3 18263648377231622979
58051976 378 18341894052395844397
6138700 20 18266745684740500718
6430166 295 18410291411111577072
69090 78 18272930544065647391
7364860 26 18268712697308273078
9709674 26 18412269432213987335

> <PUBCHEM_SHAPE_MULTIPOLES>
329.04
9.6
1.89
0.6
6.69
0.18
0
-3.33
-0.02
-0.49
0
-0.04
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.476

> <PUBCHEM_SHAPE_VOLUME>
175.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$