4417830
  -OEChem-05052413393D

 32 34  0     1  0  0  0  0  0999 V2000
    0.4124    0.7585    0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -1.0259   -1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -0.5231    0.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -2.6011    0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    1.3775    0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -0.1809   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    0.7761   -0.4809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8492   -0.5997   -1.0725 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2889    0.5746   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -1.0435    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056    0.8431    0.4193 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2687    1.3860   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -0.2348    1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    0.5151    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -1.3858   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    1.3640   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    1.5863   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101   -0.6545   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    1.2507   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419   -0.1368   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -1.8698    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -1.5060    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094    1.4125    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    2.2038    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    1.8479   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -0.9044    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.4811    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.2071    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039    1.1383    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381    0.7291   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    2.3843   -0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477    0.4676    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4417830

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
15
5
10
17
4
9
11
8
13
1
16
6
7
3
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.28
15 0.66
16 0.28
2 -0.56
3 -0.43
32 0.4
4 -0.57
5 -0.68
6 0.56
7 0.28
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0043692600000002

> <PUBCHEM_MMFF94_ENERGY>
27.5405

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 11314314944432374273
11543360 7 14692276336191168069
122479 349 18273494567845243073
12251169 10 18187362112633261900
12382932 28 18409166614689465904
12423570 1 11381629215385782534
124424 183 17275102817405800714
12500047 106 18412256242484881194
12892183 10 17240770536516181193
12932764 1 17385998473340193598
13380535 76 18343301448759391975
13538477 17 18335138713105280132
13581323 91 17676490518929582933
13583140 156 17313106371531234929
13764800 53 17988649617938691257
14250199 8 12966838091803165018
14787075 74 16819681007765886238
15775835 57 18408323306730717440
15852999 172 18201721713006637311
15906896 17 18342731966351098407
16945 1 18339368555611684999
17846911 113 18272929393162273953
18186145 218 18127980706758718093
19422 9 18261953067772271390
20281407 28 7997962471161014845
20361792 2 11025810807291854601
20525323 117 18339356478232369918
20653085 51 14548747183332937155
20715346 28 17489315234268677310
21501502 16 18188768469561943884
21524375 3 18130504115845477253
22445834 79 17968086534649778122
23402539 116 18340194293967469303
23402655 69 12967141496582137170
23493267 7 18342187678014162356
23559900 14 18200882781687843174
23622692 88 18041835117372968398
2748010 2 18058752258885989895
276578 36 18341052908614835714
3071541 236 18410854382518911267
31174 14 13984958366932493420
369184 2 17676761041602395868
633830 44 18058171609889377573
69090 78 18261105258260145673
7097593 13 18114450185449905194
7364860 26 18199470957186743398
77492 1 18040995202279758254

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
6.28
1.73
1.17
0.18
0.68
-0.04
-2.8
1.85
1.05
-0.03
-0.53
0.06
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.62

> <PUBCHEM_SHAPE_VOLUME>
168.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$