11651678
  -OEChem-05082400183D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.2823    0.8183   -0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -1.5904    1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.2311    1.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    2.5186   -0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -1.5562   -1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -0.0767   -0.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    0.8689    0.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -0.3665   -0.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    0.9297    0.7818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -1.0677    0.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1244   -1.4254    0.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5335    0.4543    0.1145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4814   -0.3715   -0.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6807    1.1105   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -0.7072   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    1.1677    0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    0.5247    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.4305   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837   -2.4550   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091    0.8346    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -0.6802   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472    0.8200   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    0.8492   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -1.2581    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -1.3366    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    2.9128   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    1.9208    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    0.5330    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023    1.6333    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11651678

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
13
8
7
12
11
10
2
6
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.39
17 0.5
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.06
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.3
7 -0.51
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B1CA5E00000001

> <PUBCHEM_MMFF94_ENERGY>
48.7405

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.041

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342172284461392617
11471102 20 17775281647496795764
11543360 7 17417511546155480141
12077114 3 18411693309484508072
12236239 1 16298102107405396091
124424 183 18412820270643866298
12500047 106 18334851710273596415
12654215 9 18059573555918119468
13214271 11 18412256268012221924
13581323 91 17749670787264301906
14178342 30 17894915118026625155
15219456 202 18272373070237550990
15279308 16 18341892995638626141
15309172 13 17703511103266120918
15375358 24 18343860009303845732
15653759 3 18336266829104406400
15775835 57 17968371260679290017
16945 1 18114472261613669163
17357990 137 16660943092055254494
18186145 218 18270131105914732855
19026448 5 17313104176739233972
19049666 15 18269002998384332399
19422 9 16009038314324868594
200 152 16630803318211905229
20201158 50 18202847634398703286
20279233 1 18343303669035924862
20510252 161 18336270123713717697
20645464 45 18410011056920883603
20645477 56 18410295792041723949
20645477 70 17489025955331115630
20715346 28 18343029890835858967
21639500 275 17060333063193900136
22112679 90 16805329915401081911
22943178 12 18342185435751480111
23402539 116 18263914609280183351
23402655 69 17561074761861154837
23526113 38 18129941174244535803
23557571 272 18336842943016571629
23559900 14 18335988554590825790
2748010 2 18342188738723586647
276578 36 17677052309146836969
6049 1 18271546233282872815
69090 78 18272929445049924319
77492 1 16225771834520833046

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
7.18
1.79
1.21
2.15
0.36
0.02
2.63
0.46
-1.39
-0.1
0.18
-0.4
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
631.912

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$