70994671
  -OEChem-05082405163D

 42 42  0     1  0  0  0  0  0999 V2000
    4.4748    0.6804   -1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588   -0.2336    0.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -0.3307    0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2360   -1.7474   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954    0.8685   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462    2.2689    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -0.2101    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574   -1.9018    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490   -2.8630    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998   -2.0199   -1.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    2.4145    1.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    3.3422   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -0.6509    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    0.3405   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -0.5410    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.4504   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.0095    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.1235   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400   -0.2503    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    0.8563   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.7434   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    2.4625    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170   -1.2509   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -2.9282   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -1.6568    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -2.9634    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -2.6881    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -3.8399    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -2.0407   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -2.9953   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -1.2699   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    1.7708    2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    3.4439    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    2.1604    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    3.2828   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    4.3450   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    3.2280   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -1.0684    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    0.6730   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -0.8873    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.8801   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521    0.7525   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 42  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70994671

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
20
23
26
24
4
18
17
14
2
19
10
7
22
13
8
25
11
5
9
3
12
6
15
16
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 0.63
2 -0.57
3 0.14
38 0.15
39 0.15
40 0.15
41 0.15
42 0.5
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043B4AEF00000001

> <PUBCHEM_MMFF94_ENERGY>
56.966

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.63

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18059007285432654613
12173636 292 18337381656501235383
12403814 3 17774439519883446255
12491281 212 18259990349037541608
12500047 106 18270110215436437136
12553582 1 18194391410861119747
12714826 92 18059862800110938338
12788726 201 18336537283575227139
13583140 156 17631712921285101434
13681431 1 17621021489038159517
14289901 80 18272364326274967210
15534591 1 18334577893365889145
15906896 17 18410848829252778831
16752209 62 18338217320178248223
16945 1 17824525581764562155
1741750 31 18199188395076729248
19026448 4 17988924470824839502
200 152 17895751927937608059
20510252 161 18412544318947671203
20600515 1 17701273640200969275
20645477 56 18343026553583102792
20645477 70 15141223444103849042
21339142 126 18272085045652336239
21524375 3 18125434207806131109
22094290 60 18341333383175519590
22112679 90 18195265509930679173
23402539 116 18342170103219224431
23493267 7 17988929912173961338
23557571 272 18202014243445516988
23558518 356 18261112911718456715
23559900 14 18265326390973943776
23598291 2 17968927579367094186
559249 180 18267862788332677434
59755656 520 17986120608531231929
6049 1 17774995834439560264
633830 44 17386299701204002598
6992083 37 17968099676917433604
7615 1 17968078816672480224
7832392 63 18261672554704802236
81228 2 18341342170905233345

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
7.12
3.1
1.35
9.03
1.05
0.01
0.79
-0.32
-5.16
0.02
0.03
0.06
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.781

> <PUBCHEM_SHAPE_VOLUME>
211.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$