54694101
  -OEChem-04252400373D

 28 30  0     0  0  0  0  0  0999 V2000
   -1.7310    2.4288    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707   -2.3420   -0.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.0912    1.1408 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7440   -0.0007   -1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -1.2275   -0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569   -0.0311    0.0295 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0740    0.0166   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.4680   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -2.3893    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -1.2326   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    0.0387   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    1.2259    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259   -1.2955   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    1.2653   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    1.1962    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7325    0.0058    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    2.4410    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    2.4597   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -2.6811   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642   -3.2948    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -3.3283    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2430    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601   -1.4442   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -1.1156    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    1.2944   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    3.3953    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    3.4076   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944    2.3067    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
54694101

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.14
11 -0.14
12 0.03
13 0.62
14 -0.15
15 0.05
16 0.22
17 -0.15
18 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.52
4 -0.52
5 -0.48
6 0.84
7 0.12
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
6 5 7 12 13 15 16 rings
6 5 7 8 9 10 11 rings
6 7 11 12 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
034290D500000001

> <PUBCHEM_MMFF94_ENERGY>
51.7586

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.746

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978510828130985455
10967382 1 18410855494699026676
10980938 120 18410011065373635690
11132069 177 18338790225691729968
11471102 20 18410288120807912893
11680986 33 18337674217068189738
12553582 1 18339082575488905574
13140716 1 18267024049247564680
13221675 6 18411140233787676222
13380535 21 18265342887289095878
13380535 76 18337667641362437714
13897977 150 18338796835361392885
14178342 30 18053653952316790440
14251717 144 18411974780277092879
14790565 3 18267326282123833844
15442244 35 18339923701783576706
15536298 74 18272089413839349548
16945 1 18410855464460071852
18186145 218 18342183309658077508
193761 8 18410855451791506260
19591789 44 17977674434915693418
20559304 39 18409450258930609514
20645477 70 18409158909845282031
21029758 27 18262811652914192246
21267235 1 18339370668862656206
21501502 16 18339081458549482248
2334 1 17978792646503703774
23388829 49 18342449296972013244
23402539 116 18126551328573266510
23463225 33 18337954476526834074
23559900 14 17983309411351653372
238 59 17903875033901678077
2748010 2 18122066673940610716
335352 9 18339080384870630927
34934 24 18340760546085985652
53812653 166 18270118053799491632
58807428 26 18194954365251401072
7364860 26 18413107269075094104
81228 2 17331398671187425370

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
5.41
3.08
0.71
2.82
0
0.02
0.17
0.08
-1.71
0.06
0.31
0.04
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.394

> <PUBCHEM_SHAPE_VOLUME>
179

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$