73659
    alatis_output_mol

 82 86  0     1  0  0  0  0  0999 V2000
   -5.2011   -3.0879    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -2.6382   -1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    1.1455   -1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    1.4090    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.3753    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    0.0487   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    1.9154    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -1.1222    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162   -1.1383    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    1.9750   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    1.8584   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284   -0.7901   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    1.9723   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599    0.5040   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120    1.7216   -1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -1.6418   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -1.6689    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -0.3370    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.4805    0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9978   -1.7376    0.6002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5510    0.5769   -0.5378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3227   -0.3096    0.3372 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6069   -0.9279   -0.5443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1250    1.6170    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814   -2.0248   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    0.5545   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885   -0.2258    0.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8965    0.6814   -0.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5781    1.0389   -0.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9419    0.8178   -0.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3567   -3.1145    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284   -1.0034   -0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600    2.7315    0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    1.3057    2.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -2.7232    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -3.9988    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478   -3.3676    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026   -1.9138   -2.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   -3.5066   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621   -2.9714   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.9896   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    2.2249   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    0.6703   -2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8710    1.5485    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    0.9573    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    2.4103    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -0.0056    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.4612    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.1298    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182    0.7709   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -0.8217   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -0.2973   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    2.0683    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    2.9256    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.4912    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.8220    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -0.7958    2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437   -2.1833    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    2.5417   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    2.5762    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    2.8670   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    1.4001   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744   -0.6887    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -0.9168   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    2.6410   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771    2.5345    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229    0.3985   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0747    1.3131   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    2.6916   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459    1.2743   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437   -1.3483   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -2.5234   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -2.2066   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103   -2.2445    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4643   -0.7996    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -1.4364    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490    0.0395   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -0.8995   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -1.4235   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183   -3.4153   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -0.7274    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    3.2624    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9  8  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 10  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 15  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 14 12  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 16 25  1  0  0  0  0
 16 71  1  0  0  0  0
 16 72  1  0  0  0  0
 17 20  1  0  0  0  0
 17 73  1  0  0  0  0
 17 74  1  0  0  0  0
 18  8  2  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 19 30  1  0  0  0  0
 19 75  1  0  0  0  0
 20 76  1  0  0  0  0
 21 10  1  0  0  0  0
 21 26  1  0  0  0  0
 21 77  1  0  0  0  0
 22  9  1  0  0  0  0
 22 27  1  0  0  0  0
 22 78  1  0  0  0  0
 23 20  1  0  0  0  0
 23 79  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 31 80  1  0  0  0  0
 32 23  1  0  0  0  0
 32 81  1  0  0  0  0
 33 24  1  0  0  0  0
 33 82  1  0  0  0  0
 34 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73659

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 -0.28
14 0.14
15 0.14
18 0.06
2 -0.68
21 0.28
23 0.28
24 -0.29
3 -0.65
32 0.66
4 -0.57
58 0.15
74 0.4
8 0.14
81 0.4
82 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 13 29 30 hydrophobe
3 28 33 34 hydrophobe
3 3 4 32 anion
6 14 18 26 27 28 31 rings
6 5 6 7 9 10 11 rings
6 5 6 8 12 15 24 rings
6 7 9 13 16 21 23 rings
6 8 12 14 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
00011FBB00000001

> <PUBCHEM_MMFF94_ENERGY>
154.9443

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.171

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411138077729749100
11135609 12 17314245526028738139
11545043 162 17632296778463949865
11796584 16 18060424573591389470
12107183 9 18122909720344743529
12107698 1 18059855121015420273
12166972 35 18341896324238742048
12236239 1 18341896281441835116
12596602 18 18202565090149527856
12788726 201 18198919015308731800
13224815 77 17385438813110389153
13583140 156 16845571994007193401
1361 2 18334856130396980418
13782708 43 17418091044064089519
14118638 360 18412261774524201070
14347332 77 18343017831000318879
14840074 17 17313107449187997631
14856354 85 18202287991907729805
14955137 171 18060416940981226392
15082195 135 17460889633613574596
15183329 4 18186240623995435958
15361156 5 18041010505058414484
15788980 27 17894912910181137892
15799311 1 18338246980848075470
17349148 13 18201443583819921521
17844677 252 17917429856077422520
17857418 61 18408038528570481615
18393751 57 16261478720185078001
19958102 18 18259977201810839519
21033648 29 15339121204227943345
21130935 74 18341610392014425450
21236236 1 18410293614466872675
21267235 1 18261394490486174907
21424621 283 13191437424354705655
21859007 373 13613427804771635171
22393880 68 17822560616935795468
22950370 63 18409729543273708084
23522609 53 18192180172671397788
23559900 14 18337101384701248141
23569914 152 17249446662406863759
23569943 247 18045780092528274954
24771293 8 18261391191904390700
3004659 81 18187081733569511578
34797466 226 17418379138049561488
350125 39 18410574003038241145
3633792 109 18113888382563813013
397830 11 16844711166528873850
4015057 19 17967821586480661376
4073 2 18114186375431226322
497634 4 18409728465637850165
5104073 3 18343861113089212496
5109719 28 17843113977537888760
6086070 43 18131626772794075065
7495541 125 17988921214543550440

> <PUBCHEM_SHAPE_MULTIPOLES>
676.23
16.09
2.88
1.63
5.63
0.94
-0.05
6.34
2.77
-1.74
-0.08
-0.25
-0.28
-1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1438.949

> <PUBCHEM_SHAPE_VOLUME>
372.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

