5095
  -OEChem-05072421443D

 43 44  0     0  0  0  0  0  0999 V2000
   -3.5619    2.7899   -1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -0.1268    0.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    0.6057   -0.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -0.5733   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -0.2398    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -0.7145    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    1.3221    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -0.5084   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838    0.0853    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    1.4775   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.3778   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.7824    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5854   -2.0255   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -1.9950    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    1.7526   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -1.6362    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -2.4517    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.2835    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -2.4501   -2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.1427   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -1.6605   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    0.8348    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -0.6872    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    1.8590   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    1.6163    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -0.0216   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -0.2479   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    2.1945    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    1.5342   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    1.2596    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.6062   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -2.5144   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -2.4238   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -2.6581    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616    0.4937   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -1.9850    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -3.4511    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132    3.8353    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224    3.5695    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    3.5958    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -2.0101   -3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -2.1401   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -3.5393   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5095

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
47
17
39
46
14
38
32
34
25
37
40
15
43
10
42
7
21
31
27
35
45
26
44
22
19
2
4
6
28
36
33
18
9
30
20
23
3
12
29
24
13
16
11
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.2
11 0.12
14 -0.15
15 0.57
16 -0.15
17 -0.15
2 -0.81
3 -0.55
34 0.15
35 0.37
36 0.15
37 0.15
4 0.27
5 0.14
6 -0.14
7 0.27
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 19 hydrophobe
1 2 cation
1 3 donor
5 3 9 10 11 15 rings
6 6 9 11 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000013E700000001

> <PUBCHEM_MMFF94_ENERGY>
39.2629

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18116972542787194496
10498660 4 18114169831396543349
10608611 8 18408600387649766928
10646746 165 18259978297443796000
10730089 88 18265346014025606198
11405975 8 18412546479121100938
11759241 127 18122339344361108300
12173636 292 18186791466446625471
12788726 201 15215297666493604298
12916754 54 18201729452458823539
13544592 145 18337674101040632900
13583140 156 18343305872813298390
13911987 19 17700134597657966792
14251757 17 18410855434659220640
15961568 22 17752768202089315196
18186145 218 18338800017926871793
18915476 22 18131073774875295050
20510252 161 18335416902806601705
20645477 56 18334859428583035193
20645477 70 17917715690920822054
20681677 76 18413671322645284438
20693207 138 18340505416602504574
21065201 7 18186523211178947850
21756936 100 15937279719115178534
22182313 1 18409735100956101402
22943178 12 18411984684656365178
23526113 38 18273206512925738537
23557571 272 18188495794941515888
23559900 14 18341327804340082458
23596394 208 18342186570308375606
5161694 15 18338804407605312638
5281201 14 18413114952565884468
6049 1 18338251430602713426
621550 34 18125445456146008138
633830 44 18268131081722259285
6913067 236 17982438601460709402
7399639 24 18196657525747645882
9709674 26 18410854386523585310

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
9.87
3.39
1.44
4.96
1.07
-0.34
1.07
-2.42
2.23
-0.46
0.44
-0.22
4.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.617

> <PUBCHEM_SHAPE_VOLUME>
219.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$