45115104
  -OEChem-05082422003D

 74 77  0     1  0  0  0  0  0999 V2000
   -0.4109    1.9900    1.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -0.0615   -3.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105   -1.3408    1.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414    0.6710    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    3.6496    1.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -1.3361   -0.9291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -0.2873    1.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.3895   -0.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5496    1.3500   -0.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0535   -0.3992   -1.3115 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8063    0.6424    0.2163 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6566    1.7941   -1.8254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8688    1.2171    0.6162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4958    0.5843   -2.4381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9258   -0.5283    1.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    1.8948   -2.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -0.1063   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    3.0566   -1.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -1.5665   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    0.4502    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077    3.0233   -2.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   -0.8470   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175   -1.7644   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    0.5034    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -2.9119   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362   -0.2255    0.9207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0370    3.1860    1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701   -2.6358    0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0272   -0.2183    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044   -2.1619    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -1.3958   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980   -0.6878    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    3.8779    3.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344   -3.8335    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500   -0.9045    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270   -2.8482    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   -2.2196    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.2633    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.9037   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    1.3681    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    1.0259   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    1.9142   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    0.8040   -2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -0.7513    1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -0.8272   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    0.5842   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    3.8964   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    3.3603   -2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    2.8828   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9531   -0.1573    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    3.9814   -2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    3.0138   -3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -0.2230   -3.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -1.0541   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.1164   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -3.0959   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106   -3.8258   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -2.4773    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    0.8067   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -2.6676    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -1.3905    2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.1684    3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -1.1819    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072    4.0583    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    4.8411    3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    3.2699    4.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4737   -4.0615   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -3.6358    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -4.7249    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -0.4148    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716   -3.8726    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305    1.0169   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461   -2.7541    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 54  1  0  0  0  0
  3 15  2  0  0  0  0
  4 26  1  0  0  0  0
  4 73  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 39  1  0  0  0  0
 11 17  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 13 20  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  2  0  0  0  0
 19 50  1  0  0  0  0
 20 24  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 34  1  0  0  0  0
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 29 35  1  0  0  0  0
 29 60  1  0  0  0  0
 30 36  2  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 72  1  0  0  0  0
 37 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45115104

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.43
10 0.14
11 0.3
12 0.14
13 0.42
14 0.42
15 0.57
16 -0.28
17 0.14
19 -0.29
2 -0.68
20 -0.29
21 -0.3
22 -0.14
23 -0.29
24 -0.29
25 0.14
26 0.48
27 0.66
28 0.06
29 -0.15
3 -0.57
30 -0.15
31 0.45
33 0.06
35 -0.15
36 -0.15
37 -0.15
4 -0.68
44 0.37
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
6 -0.57
60 0.15
61 0.15
7 -0.73
71 0.15
72 0.15
73 0.4
74 0.15
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
5 7 8 9 11 15 rings
6 22 29 30 35 36 37 rings
6 8 9 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
02B066E000000001

> <PUBCHEM_MMFF94_ENERGY>
107.4437

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10838868 49 17988920063550330990
10906281 52 12679182769234255762
11578080 2 18048568672996252117
12107183 9 18334581226687960591
12166972 35 18264764532132431879
12422481 6 18342741763097770950
12633046 712 18195797695075947607
12788726 201 18200610175781434700
13009979 54 18411425050143363782
131258 38 17978215389993854795
13583140 156 17058914573525809306
13782708 43 16298103207408096130
14068700 675 18409451392559623112
14856354 85 18059851792447875982
15420108 30 17759245093932618768
1813 80 18261119560475232054
19319366 153 17400933384176757815
20600515 1 17417828261164794273
2838139 119 9583522027384727706
3552219 110 18337963376253154228
4409770 3 18269830922657119121
469060 322 17459476555029340712
497634 4 18336544898852565802
5080951 261 18046603652480246026
513202 73 17968373421005914670
563151 40 14491026044406215773
57527293 21 16916220134175896210
57527358 35 17532111530169093133
57527573 199 17773324444085759753
70251023 43 17749101223456663214
9896288 288 17844252817943108770

> <PUBCHEM_SHAPE_MULTIPOLES>
721.25
12.87
4.26
2.84
12.68
1.44
-0.85
-13.96
5.11
-1.37
0.83
-1.13
2.64
-2.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1530.71

> <PUBCHEM_SHAPE_VOLUME>
395.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$