70021024
  -OEChem-04232414213D

 36 36  0     0  0  0  0  0  0999 V2000
    1.3337   -2.0638    0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302    1.4390    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    0.8771    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -1.2751   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    0.1136   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122   -0.7650    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -0.3195    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    1.4374   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    1.0043    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    1.8828   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -0.3274   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -3.0664   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    0.4510    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -4.2940   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -0.1182   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907    0.5056    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    2.8043   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459    1.7140    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -0.9936    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    2.1456   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    2.9218   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -1.3738   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.7107   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -3.3199    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    1.4946    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -4.6682    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -4.0516   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824   -5.0899   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964   -0.2929    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144    0.1482   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    2.9776   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    3.4853    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    3.0128   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    1.4650    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    2.5278   -0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    2.0939    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  3  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70021024

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
20
18
4
5
15
8
10
9
3
2
17
6
7
19
11
16
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.18
12 0.28
13 -0.14
15 0.71
16 0.28
17 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
25 0.15
3 -0.43
4 -0.57
5 0.03
6 0.08
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
042C6FA000000001

> <PUBCHEM_MMFF94_ENERGY>
56.8702

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762056536707210826
10595046 47 18342453734765376533
12107183 9 17550111360191335401
12293681 160 17845662559264458872
12346645 6 18409446968753688630
12730499 353 18336558161179001403
12788726 201 17398380318889634034
13533116 47 18200871761128614179
13760787 19 18201716275899650903
13785724 45 17407407932150611783
13955234 65 18337674105098730371
14790565 3 18265618860513752388
15442244 35 18052258388820173649
17980427 26 17629451294380813216
19427546 62 18336548312581367737
19784866 9 18413106164794031513
20157964 124 18410008794201203477
20645477 70 18335698291768161711
20739085 24 18260267430442394332
21054139 6 18198610224192000847
21421861 104 18116427051105223489
21524375 3 18115582806975122008
2255824 54 18340769230578995110
23402539 116 18129658728684844420
23402655 69 18342173401374396885
23559900 14 18339640027863212595
293599 30 18336547239489007412
3060560 45 18410014338624200678
3091708 16 9332583765505459474
33824 294 18335701624177369938
3421961 26 18194118512749365987
34934 24 18342454855145198901
3545911 37 18409450289217244901
42630746 31 18412825763907174294
474 4 18335704982931667577
5104073 3 18261106413358539785
59755656 215 18337395946005232868
6025842 7 18411980222201318367
621550 34 18187641371396285869
633830 44 18343300405156192460
7364860 26 18339360764704871510
77188 2 17834395614591008158
81539 233 18408321094706392262
8272917 22 18411420570634970311
9709674 26 18334580131619519371
9841814 1 17898003534303809290
9999458 23 18410578358003542310

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
11.12
3.72
0.67
17.75
4.49
0
-9.38
0.91
-4.61
-0.31
-0.03
0.02
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.699

> <PUBCHEM_SHAPE_VOLUME>
203.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$