5745124
  -OEChem-10101914433D

 33 33  0     0  0  0  0  0  0999 V2000
   -1.6635   -0.7950   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    1.1276    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -1.0953   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140    1.0793    0.0699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    0.4361    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -0.5401   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    1.3019   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    1.0905    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -0.7107   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.4488   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.6835    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.4822   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -0.7692    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.5677   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    0.0559    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    1.0014    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252    0.7540   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556    2.1832   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    1.6860   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    0.3923    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    1.9438    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    1.4840    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710   -1.0496    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -0.9042   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.7334    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -0.3740   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -0.9055    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -0.5456   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    1.4448    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571    1.6056   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    2.0570    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657    0.6987   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    0.8586    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5745124

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
34
29
23
10
48
39
26
41
61
49
12
27
36
6
59
50
18
55
54
9
60
28
37
46
53
19
40
2
52
63
8
56
33
58
57
47
38
21
7
24
62
20
44
3
45
25
11
22
42
17
15
4
35
43
14
16
30
32
5
13
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.66
16 0.27
2 -0.65
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
31 0.36
32 0.36
33 0.5
4 -0.99
5 0.34
6 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 15 anion
3 5 7 8 hydrophobe
6 6 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0057A9E400000001

> <PUBCHEM_MMFF94_ENERGY>
48.7281

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.665

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 15719682064664053676
11031198 65 16702304533427667294
11128504 68 15123508146995683760
11132069 177 16515407365205822586
11401426 45 17167578293712141271
12236239 1 18040712563456951291
12251169 10 15430039859436141626
12507560 40 17604141506975834102
12616999 72 16559034861620407094
12670543 26 15554179090484085212
12670546 177 15123502653653566088
13214271 11 17775564230738488677
13897977 58 18413108376723164245
14115302 16 11743827088828034333
14251731 8 8718556012099690042
14252887 29 15719390586555250898
14911166 2 15410895180438102558
14943859 89 18272088305495388986
14993402 34 13830129481615452846
15048467 5 18343303631162265761
15209294 21 17748821908811702108
15775835 57 18187365394030279307
16945 1 16443925876505897067
17834072 8 11455897936113127203
17844478 74 17060340695698990219
18186145 218 18339368466008319286
18522853 276 17240483589344622269
187816 3 15338843083984706742
192875 21 16298109791239182245
19784866 140 14333141745256336924
200 152 17022900164447040719
20279233 1 13767928992135535843
20645477 56 18411419544538589710
20871999 31 17702933850750052407
21119208 17 13039184809964484310
22854114 59 17385441012223120524
23402539 116 18343295976775923559
23402655 69 16271928160381946841
23557571 272 18201443639475297806
23559900 14 18059297543992597214
2748010 2 15408897449351833502
2916195 48 18336823182368252512
296302 2 18335701620209203331
351380 180 18040715879060921100
4047638 21 18409733950311002362
4072396 5 14996271527130596450
4325135 7 18271524294700681735
474 4 18188212117142824724
4990 188 13758356678553896068
5104073 3 17096645405601682345
57005193 9 15213017154612515265
76465 3 12540991736491464329

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
9.6
1.25
1.2
4.78
0.23
0.01
3.38
0.5
-0.1
0.03
-0.03
0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.755

> <PUBCHEM_SHAPE_VOLUME>
176.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$