1422301
  -OEChem-05211316343D

 39 41  0     0  0  0  0  0  0999 V2000
    0.3488   -0.3767   -0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -0.1128    1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    3.0984   -0.1530 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4330    2.1951    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967   -1.7937   -0.2110 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3298    0.3815   -0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    2.0992    0.0710 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6634   -0.6586   -0.2539 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7782   -0.1935   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -0.1296   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185   -0.3321    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -0.3167   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    0.9747   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -1.4234   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    0.8115    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    0.9131   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -1.4850   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276   -1.5830    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    0.7034   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -0.5478   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891    0.0386    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322   -0.2354   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -0.2584    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -1.6909    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761    0.1005    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4193   -0.1732   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9911   -0.0053    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.9414   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -2.3436    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    1.8279   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342   -2.4462   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -2.4801    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    1.5922   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683    0.1229    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6030   -0.3666   -2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -2.6818    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6216    0.2313    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0542   -0.2557   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0711    0.0431    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 22 26  2  0  0  0  0
 22 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  2  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  CHG  4   3  -1   5  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
1422301

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.23
11 0.09
12 0.08
13 -0.15
14 -0.15
15 0.13
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.13
21 -0.15
22 -0.15
23 0.63
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 10 21 22 25 26 27 rings
6 11 15 18 19 20 24 rings
6 9 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0015B3DD00000001

> <PUBCHEM_MMFF94_ENERGY>
108.7961

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18131350804339613631
10319688 140 18116428133680920026
11045977 3 17967536813511886401
11315181 36 18060418037141846555
11719270 70 9655577401166949036
12166972 35 18060416919411483960
12236239 1 17775566459198748273
12592606 108 18273213110148895071
12730499 353 17894631452653406706
13685833 64 18408323272286310158
14170010 4 18408884058030180728
14251764 18 18060700589100138231
14251764 46 17561081402550228014
14341114 176 18408324397283106501
14856354 85 17346596405392485759
14933364 13 18187365428738151301
15183329 4 18413105052619021739
15238133 3 17060345119483695913
15361156 5 18115031917063463039
15419008 47 17603578621832701101
15849732 13 14405181772624978921
16120349 18 18059847411823593224
17844677 252 18408886209798331197
18608769 82 17603591858668471859
19489759 90 15769775758939035083
20105231 36 18186811265977413179
21033648 29 17968919969191512701
21150785 3 14707213214486295703
21267235 1 18409732841666160068
21315759 40 17704070699034745863
21792961 116 18187080599619173502
221357 26 18334572430431576916
22956985 138 14130992073760370648
23522609 53 17916044489398156561
23559900 14 18337385049498960473
23569917 315 18130790101161407303
249057 3 18410293635799368942
3004659 81 18272365382203880394
3178227 256 18333736809978725722
335352 9 18412262856608105182
350125 39 18409446964495904485
3545911 37 18333729121786545606
4073 2 18041000708053883362
46194498 28 17676207970691064556
5104073 3 18266171910735731907
59755656 215 18113334184978728606
59755656 520 18201995543691043879

> <PUBCHEM_SHAPE_MULTIPOLES>
510.47
21.84
1.79
0.99
9.08
0.93
-0.17
-3.12
0.85
-3.01
0.03
1.4
-0.03
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.02

> <PUBCHEM_SHAPE_VOLUME>
272.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$