107722
  -OEChem-06042102383D

 75 78  0     1  0  0  0  0  0999 V2000
   -1.4562   -2.5252    0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4896   -0.8437   -1.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    1.0592    0.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1718   -0.2059    0.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3574   -0.0818    1.0421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8915    0.2437   -0.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3488    0.6122    0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4237    1.2568   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605    0.4599   -0.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9143   -0.5164    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048    1.3898   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -0.0940    2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.3594    1.5861 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4074    1.6988    0.5104 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5846    2.3372    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -0.6001    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    0.3448   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.4021    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    1.8522    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6600   -0.7332    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    0.2725   -1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    1.1545    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680   -0.8656   -1.1397 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2805    2.4069   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    0.0479   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605   -0.5021   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -1.5628   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -1.0411   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095   -2.8031   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -1.0317    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.7372    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -0.6538   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.1549   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    0.4084   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.1533   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -1.5771    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    0.0576    3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    2.3599   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7219    0.5650    2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -0.9671    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -1.4164    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.4512    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    2.5500    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    2.2675    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    3.2235    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5533   -0.5569   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6190    1.1937   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602   -2.1474    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3885    2.0244    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490   -1.5982    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547    0.1345    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    1.2271   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705    0.1262   -3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    1.9874    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.7765    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301   -1.8291   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.7072   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    2.9619   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    3.1628   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -3.3025    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -0.7791   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    0.4487   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7971    0.0150   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129   -0.9256    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768    0.3289   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1309   -1.8500   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291   -0.8825   -2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5203   -1.7633   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -0.0978   -2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -2.6198   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108   -3.6164   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744   -3.1600    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 63  1  0  0  0  0
  2 23  1  0  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107722

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
13 0.42
16 -0.28
18 -0.29
2 -0.68
20 0.14
23 0.28
49 0.15
63 0.4
66 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
3 27 28 29 hydrophobe
5 14 22 25 26 27 hydrophobe
5 3 4 7 10 12 rings
6 3 4 5 6 8 11 rings
6 5 6 9 13 16 18 rings
6 9 16 17 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0001A4CA00000001

> <PUBCHEM_MMFF94_ENERGY>
88.1468

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.92

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17894628115263636844
10906281 52 15285637643022899533
12011746 2 18040988570982199913
12166972 35 17203604921561878008
12236239 1 16486976232242146633
12596602 18 14979953658352869646
12760667 363 18131076996195706290
12788726 201 18337094706264811409
12954195 1 18261112916034405772
13383665 225 16661478495101179527
13533116 47 17632576068156901272
13690498 29 17460333249974650083
13782708 43 18060418040487378238
13914758 101 17560807597841711329
14117953 113 17603855724996193831
14251757 52 13984660356658805670
14931854 50 18114731682086178885
15052358 14 18113337505436458034
15131766 46 13118293619822999766
15183329 4 18040716940218192410
15475509 35 16773788178882085538
15575132 122 14923937942821194670
16728300 4 15769221522851642660
16994733 274 13406790034284650430
17349148 13 15338842022531906809
1813 80 16845303760710764040
19958102 18 18187930539160693506
2026 5 18059859411635729782
20567600 247 17988920051092950446
21267235 1 17749113331090809377
21279426 13 17967532414975134800
21307412 95 18336276686492947526
21344244 181 18411135857380071218
21637258 2 17632293467450242488
21682296 61 18201163165658321550
21792934 111 12679194786119985915
22061861 79 18413110571947227310
2215653 11 18408042910054360214
22393880 68 17749384922846644504
23559900 14 18334015038477241920
23569914 152 17545575886947081814
23569943 247 18059014969072131511
23576562 1 16298960882196239991
335352 9 17531516672138245056
3418910 222 14418139479189572719
34797466 226 18260826055242526676
350125 39 17604138312227300777
392239 28 9799684888155355454
4058900 60 15864065429864727056
4258327 124 14706933947323443099
437815 12 18413673504705318856
474113 269 15984820394229234677
5104073 3 13685726311962246099
513202 73 17774727463323939520
5265222 85 17386295397034998190
5364581 5 10663516211154896242
59682541 52 18335141986434817102
59755656 215 17967527961262847458
6608658 132 15936689259780364700

> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
17.95
2.26
2.06
11.14
0.1
0.1
10.51
11.18
2.48
0.08
-0.01
0.45
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1214.191

> <PUBCHEM_SHAPE_VOLUME>
333.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
