12309935
  -OEChem-03252307323D

 44 47  0     1  0  0  0  0  0999 V2000
   -1.7800   -1.5545   -0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8096   -1.8001    1.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    2.5855   -0.6355 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.9911    0.0542    0.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396    0.2573   -0.8099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0051    1.7960   -0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3895   -0.2123    0.2179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6321    0.7004    0.2151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9181    2.0992    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212    2.1710    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -0.5774   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.0705    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    1.1659    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.5143   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    4.0266   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -0.7551    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -1.8328   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    1.2225    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -2.0085   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -2.5306   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032   -2.1052    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5811   -3.1459    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360    0.1288   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809    2.0860   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.1948    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    0.4545    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    1.9863    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    3.1300    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    2.7924    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    2.3288    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093   -0.4990   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    1.1924   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    0.7288   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    4.3318   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    4.3662    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526    4.5643   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -2.2794   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    1.9784    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.1703    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -2.5550   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -3.5049   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397   -2.9206   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910   -3.1002    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -4.1383    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12309935

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 0.27
11 -0.14
13 -0.18
15 0.27
16 -0.15
17 -0.15
18 -0.3
19 -0.15
2 -0.57
20 -0.15
21 0.66
22 0.06
3 -0.81
37 0.15
38 0.15
39 0.27
4 0.03
40 0.15
41 0.15
5 0.14
6 0.27
7 0.28
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 cation
1 4 cation
1 4 donor
5 4 12 13 16 18 rings
6 11 12 16 17 19 20 rings
6 3 5 6 7 8 10 rings
6 5 6 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00BBD5AF00000007

> <PUBCHEM_MMFF94_ENERGY>
57.3418

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16965497668448177724
10366900 7 18342732979857371740
10608611 8 18126556821999870820
10764073 3 11948825250896621406
10906281 52 18410858759133245477
10967382 1 18272359863503376580
11680986 33 18413392038059664359
12363563 72 17969789763939535331
12553582 1 18120393187363610951
12633257 1 18268427945344966378
12730499 353 17039226516129621365
13083527 12 17906167709230724943
13140716 1 18339637948819512017
13294875 104 16967992460230938728
14178342 30 18270694172169901043
14223421 5 18413386523326891936
14790565 3 17545612600481170493
15422964 175 18338236084500065255
16945 1 18335989666264642788
18981168 100 10807661017261382931
19049666 15 18124595280185997358
19591789 44 17762062034517803753
20600515 1 17749377174594202597
20739085 24 18122913297841549632
21421861 104 17832172741608473611
23184049 29 18408042909416290643
2334 1 18123744524305616972
23419403 2 17320668958324470207
23557571 272 18333732424621586403
23558518 356 18194957452921819613
23559900 14 18337951195451492406
2748010 2 18341897402370043598
3380486 145 18340207500717519635
484985 159 16019088830219328320
5283268 108 18263945378420409539
568465 68 17988634229424440800
598444 67 17979079288421361429
6443956 14 18264208196106756151
81228 2 18261961743300455653
8809292 202 18052542075715389806
9709674 26 18341608166413802662
9981440 41 17411568690081355944

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
6.23
3.96
1.24
1.04
0.99
0.18
-3.05
1.29
-2.46
-0.42
-0.06
-0.29
1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.203

> <PUBCHEM_SHAPE_VOLUME>
233

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$