119473
  -OEChem-06042102383D

 69 72  0     1  0  0  0  0  0999 V2000
    1.6079   -0.2766   -2.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    2.5112   -1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -3.4451   -0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370   -2.6273   -1.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3262   -0.5036   -0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409    0.9889   -0.4347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3505    0.6497   -0.5862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1394    0.7769    0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7711    0.0101    0.6143 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3040    0.3005    0.8370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5577    0.4431    0.2099 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0504    0.2445   -0.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5626   -0.2487    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -0.0428    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.9469   -1.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1883    1.4479   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    1.1332   -1.6353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6409    1.2075   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -0.7223    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    2.1904    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171   -1.1999   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    0.7541    1.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5164    1.6855    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -2.1335    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   -2.1288   -0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0580    0.4060    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    0.0092    2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557   -1.0509   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498   -1.3259   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    2.0149   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -0.4015   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -0.9978    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -0.6307   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    0.6276   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -1.2681    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.1977    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.8705    2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.8703    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    1.7527   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    1.1115   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482    2.5163   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    0.9233   -2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    2.1712   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    0.6217   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -0.7543    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -0.3746    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    2.2175    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    2.5321    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    2.9472    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -1.6352   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -1.1944   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    1.8277    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    1.6799    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795    1.9542    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    2.4975    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972   -2.7777    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -2.5826    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048   -1.8142    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.2440   -3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    0.6207    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    1.0718   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    2.6329   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -1.0226    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    0.5372    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -0.0378    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -4.0230    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -1.3062   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -1.7234    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3760   -2.8140   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 59  1  0  0  0  0
  2 17  1  0  0  0  0
  2 62  1  0  0  0  0
  3 25  1  0  0  0  0
  3 66  1  0  0  0  0
  4 29  1  0  0  0  0
  4 69  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119473

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
15 0.28
17 0.28
2 -0.68
25 0.28
28 0.06
29 0.66
3 -0.68
4 -0.65
5 -0.57
59 0.4
62 0.4
66 0.4
69 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 29 anion
5 7 8 11 16 18 rings
6 10 12 19 21 24 25 rings
6 6 7 8 9 13 14 rings
6 6 9 10 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001D2B100000003

> <PUBCHEM_MMFF94_ENERGY>
103.9287

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.228

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15482379911384857531
10554248 39 11747480792217090555
10693767 8 17677040261695715115
11475781 23 15647318776244125935
11954058 11 18270684165102206414
12011746 2 15936416619635594778
12403259 415 14996295733867197449
12422481 6 14979390635004747962
12596602 18 17703785907910942099
12633257 1 15697701641618431540
12892183 10 15410624657654455273
12925494 130 13684920207147074395
13140716 1 14475805616406184330
13224815 77 16298681537380856680
13533116 47 18411138047506683376
13583140 156 17487329340222922520
13782708 43 17989481936121179703
14178342 30 14045153270168677076
14931854 50 16226622771323460346
15163728 17 11674871165932386499
15183329 4 16443057306055350933
15188451 53 17917424324850524407
15475509 35 17846492621412690362
17349148 13 18335432231085827995
1813 80 17703793634789514785
18222031 100 18113617871858016689
18608769 82 15123507068415677484
18785283 64 15625645232801483321
19377110 9 12607393395940814485
20028762 73 18341609291559052182
20567600 247 18410857612165993586
20715895 44 15864058914969082885
20775438 99 17822849926118094210
21521239 73 17821723970972340075
21623969 137 15841551890346947671
21637258 2 18272927215993312087
21641784 216 15647328590244540543
21792934 111 14332853643424800011
22122407 14 8430303667359721103
221357 26 17385725755469652476
2215653 11 17167865248908865955
22393880 68 16226338104805682603
23559900 14 16950859071346383892
23569914 152 16884097644885040471
23569914 2 8284238843584670271
25222932 49 17773583009100226158
29717793 49 18114178631852766789
3004659 81 18335699433828555459
3472631 163 7925623410636045075
3633792 109 18040715852948251837
3680242 22 13973676201053474286
3886686 26 16407621995400849823
392239 28 13829836994485292867
4340502 62 13758353375644885349
465052 167 17632574959211345850
5104073 3 14692305984545591459
59682541 52 16805870832716022059
59755656 215 16225761904967738967
8988823 20 18339073890801412577
9709674 26 16661227934534452936

> <PUBCHEM_SHAPE_MULTIPOLES>
567.46
14.01
2.37
2.2
19.56
0.86
0.31
9.29
-4.67
-2.33
-0.8
-0.04
-0.03
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1190.61

> <PUBCHEM_SHAPE_VOLUME>
318.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
