4076
  -OEChem-06192615443D

 32 32  0     0  0  0  0  0  0999 V2000
    1.4357   -2.4227    0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    2.3418   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -0.0302    0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -0.2016   -0.6406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.0603    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -0.0710    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    1.1465    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -1.2571    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -0.2185   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507   -1.2470    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.1564    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -0.0403    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -3.1117   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    3.5187   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.4969   -1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -0.8876    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.8509    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    2.0440    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.2009    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -1.1563   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292    0.5936   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    0.6666   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -0.9503   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -2.4950   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071   -3.3891   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -4.0242   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    3.6904    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    3.5073   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    4.3659   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    1.5475   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.3872   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.0600   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4076

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 0.08
11 0.08
12 0.08
13 0.28
14 0.28
15 0.28
18 0.15
19 0.15
2 -0.36
22 0.36
23 0.36
3 -0.36
4 -0.99
5 -0.14
6 0.14
7 -0.15
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000FEC00000003

> <PUBCHEM_MMFF94_ENERGY>
61.8805

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337105795210239295
10967382 1 18410014350965543032
11471102 20 18408882958112117713
116883 192 17836640825697443045
12654215 9 18260823817289998853
12730499 353 18260550074035097451
13083527 12 18045482150414420202
13140716 1 18194125345973184497
13380536 305 18337952423258400385
14251717 144 18410853261368923239
14576447 43 18200863072251941207
14911166 2 18409453621547247436
14993402 34 18341336668577418876
15279308 100 18117561944636919924
15477762 27 18412819184170400511
15490181 7 17687191206588097296
16945 1 18410864277759324323
18186145 218 18339927142358595745
193761 8 17905052443630985920
20233049 118 18113897191009383028
20511035 2 17753337765959126936
20588541 1 18261118477705363171
20606313 2 18335977606175602603
20645477 70 18338226090876273007
21501502 16 18123475977158997984
21524375 3 17756695696029990201
21639500 275 18336534027984455965
22289505 5 18261941948133799029
2255824 54 18340203110949875509
2334 1 17834118919474457057
23402539 116 18343304743368553636
23402655 69 18337381670219632661
23419403 2 17320370754550562728
23526113 38 18186520973648543563
23559900 14 18196392497134583556
23598291 2 17986399888890294131
25 1 18261110802851934717
2748010 2 18121500154795545992
3060560 45 18339918319999703031
4072396 5 18189596333282734344
7364860 26 18412820309145643217
81228 2 17543348263430120883

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
5.46
3.2
0.88
6.63
0.83
0.12
-0.82
2.09
-2.58
0.26
0.05
-0.16
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.074

> <PUBCHEM_SHAPE_VOLUME>
168.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
