7177
  -OEChem-04232418543D

 46 46  0     0  0  0  0  0  0999 V2000
   -0.0250    1.1797    0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    1.0660   -2.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.9866   -0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -1.0463    0.7643 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    1.2585    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -0.2848    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    1.6808   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    1.8561    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    1.8302    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -2.4254    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -0.4662   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -2.9853    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -1.1426   -1.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    0.9133   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    0.4000   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    0.6533   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180   -0.3157    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987    0.1700   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.7991    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -0.5562    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -0.6135    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -0.5267    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    1.3315   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    2.7748   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    1.4421    2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    2.9442    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    1.6420    3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    1.3130    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909    2.1586   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    2.8135    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -2.9623   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735   -2.6665    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -0.5306    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.4958   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -2.7302    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -2.6490   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -4.0798    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -2.1553   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -1.1940   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3895   -0.5819   -2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    1.2199   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3434   -0.5303    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3802    0.3663   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -1.3667    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9215   -1.5708    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6771   -0.8686    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 20  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7177

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.27
11 0.27
14 0.63
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.1
3 -0.81
4 -0.9
41 0.15
42 0.15
43 0.15
44 0.15
45 0.4
46 0.4
6 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
3 5 8 9 hydrophobe
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001C0900000030

> <PUBCHEM_MMFF94_ENERGY>
85.5479

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18197777915174368626
10366900 7 18335423447877986835
10498660 4 17022900116706288255
11140007 195 16128381415564810476
12403259 327 12823285772329383966
12553582 1 17988072288767403694
12596599 1 17846773014162988374
12596602 18 17560804389717477627
12616999 72 17822013090626717222
12633257 1 17917709084791869359
12670546 177 16877670058088907807
12670546 56 17846492639225114313
12778500 126 17987817228187372857
13402501 40 18260552216338009746
13464513 79 18410859871571511734
13533116 47 18201999950126587499
13583140 156 17916571189742618245
13911882 115 18191032394073632906
14251764 30 17916600725943031118
14252887 29 18187642535248267113
14386348 63 18187363237909282451
14573314 32 18333725802425886885
14617045 38 18260840293101336827
15142526 21 16696928127742617688
15342816 4 16443336598656139457
15635459 17 18259985959396660779
15664445 248 17312827082402650308
17492 54 17096677411945547894
1813 80 17203059478406669540
20645477 70 18202270399241800004
20871999 31 16950569869834082861
21521721 280 18341898537106618480
21673915 165 18195802101517363295
2215653 11 18334850590067769975
22224240 67 18196641011788381616
23557571 272 17313652777117690628
23559900 14 18113893827875676861
239999 70 18411703205653569710
2871803 45 18409169874886251982
3052486 1 17314514935888712298
3323516 105 18335702723820840538
33824 294 18409442609557101226
345986 75 17631450064337673474
474 4 17128432522778348184
6823239 73 18041283256782564528
8509985 295 12679184869114580094
94968 8 18341050731615172710
9709674 26 18041276664477146635

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
10.32
2.37
1.67
8.95
0.99
-0.2
3.34
-0.62
-2.99
0.72
-0.46
-0.4
1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.335

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$