46936484
  -OEChem-09111607033D

 45 46  0     1  0  0  0  0  0999 V2000
    1.8168    0.0327   -1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -0.1486    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -0.9605    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -1.5215    2.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.1377    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    2.5104    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    2.7410    0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    0.7372   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -2.9383   -1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    2.5002   -2.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635   -3.1065   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.8301   -0.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7029   -1.1032    0.7643 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3735    0.2520    0.7074 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0469    0.6885   -0.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7350    0.1260    0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3201    1.4115    0.7420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7078    1.7015    0.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6012    0.4623    0.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8797   -0.7559   -0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7721   -2.0916   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.1918   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -2.0365   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500   -1.8433    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    0.9327    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071    0.3470   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    0.2888   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    1.3486    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359    2.0804   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    0.2718    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -0.6145   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -1.8832   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -2.6462    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    2.7158   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    2.5531   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -1.9591   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601   -2.2703    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.5451    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -0.4604    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    2.5763   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    2.4373    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387    0.8665   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -3.7395   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    3.4653   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980   -3.9111   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 22  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46936484

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.56
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 1 12 13 14 15 rings
6 3 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
02CC31A400000001

> <PUBCHEM_MMFF94_ENERGY>
72.7949

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336262435553355017
10366900 7 17632279173709443435
10498660 4 18342463680996978709
10616163 171 18413671331198730999
11578080 2 17825914200600170461
11640471 11 18188787135416219524
12173636 292 18127412238031141301
12236239 1 18186514397689492802
12403814 3 18040151787004934237
12507557 5 18040710376965163208
12553582 1 18198903811229888191
12633257 1 17240757389747583608
12788726 201 18339930428246012739
13134695 92 16225759701791979940
13140716 1 18128253592058962027
13224815 77 18343587364668892121
14178342 30 18339919316543028258
14787075 74 17177162963872831250
15848702 105 18119814870095734700
16945 1 18272653437539882801
17349148 13 18268412569351373215
17492 54 17904207275291541597
17492 89 18408322176886040539
17980427 23 18335689551530664016
18186145 218 17896891958413013497
18681886 176 18341045307176732584
192875 21 18187359978182338788
20715895 44 18045206151716327213
21524375 3 18116724100198059372
21709351 56 18114456842443388302
22149856 69 18057340392727642401
23402539 116 18340758329993760582
23557571 272 17917430899854786480
23558518 356 18337679615969155667
23559900 14 18271807865479300246
394222 165 17969500596918724200
4409770 3 16459950971087513750
474 4 17822297928436447388
58051976 378 18343300357763962695
59755656 215 18271810064966883630
67856867 119 18261949773332363000
7097593 13 18117826708022762258
7364860 26 18057044606028084142
7615 1 18260544536946410025
9709674 26 18200876154332031935
9981440 41 17682965749465491336

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
7.93
3.16
1.29
2.11
0.28
-0.07
-0.86
0.08
1.1
-0.77
-1.23
-0.17
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.7

> <PUBCHEM_SHAPE_VOLUME>
232.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$