443955
    alatis_inchified_mol

 52 56  0     1  0  0  0  0  0999 V2000
    2.3897    2.6213    2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    2.6652   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    2.6784    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    2.4958   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -3.9206   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.8021   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    1.1500   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -3.7827   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -1.5187    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -2.7385    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    1.7630   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.2917   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -1.7891    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    2.0475    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -2.5003    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -2.0387    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -1.3709    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.1329    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -0.6810    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067    0.2340    0.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0688    1.7168    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.6700   -0.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2483   -0.3845   -0.0505 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4628   -0.2383    0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    1.9576    1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    1.9246   -0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    2.6077    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    1.7787    2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    3.5170    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5681    3.1006   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178    3.3123   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    1.6999   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    2.4897    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    3.6968    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    1.8318    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    3.4711    0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -4.9084   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -2.9225   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    1.7473   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.1703   -3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -4.6636   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392   -0.6637    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -3.6157    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -3.0924   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    1.2398   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    2.8076   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -0.6741   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.9018   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -2.2173    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -1.7643    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    3.1101    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    0.2577    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  1  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  2  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  2  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  5  1  0  0  0  0
  8 41  1  0  0  0  0
  9  6  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11  7  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12  7  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 10  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 18  2  0  0  0  0
 14 51  1  0  0  0  0
 15  8  2  0  0  0  0
 15 17  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 18 21  1  0  0  0  0
 19 16  2  0  0  0  0
 20 19  1  0  0  0  0
 20 52  1  0  0  0  0
 22  3  1  0  0  0  0
 22 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 21  2  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
443955

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
4
5
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
12 0.27
13 -0.18
14 -0.29
15 0.18
16 -0.02
18 -0.15
2 -0.57
20 0.71
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
3 -0.81
38 0.15
4 0.33
44 0.15
45 0.15
46 0.15
47 0.15
5 0.14
6 0.45
8 -0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 19 hydrophobe
1 2 acceptor
1 3 cation
1 4 cation
5 4 8 13 17 18 rings
6 17 18 21 22 23 24 rings
6 3 5 6 7 9 10 rings
6 3 6 8 12 13 15 rings
6 4 5 6 8 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006C63300000001

> <PUBCHEM_MMFF94_ENERGY>
69.0867

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.097

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17974840985076920445
10693767 8 17553462701486922239
10967382 1 17978793402434220515
1100329 8 18267019458001722450
11578080 2 18337665412507221340
12553582 1 17832149698750487323
12788726 201 17828201330798806421
13140716 1 18413108355200985472
13836976 161 18118400644882068301
13911987 19 17975704883030264982
14022347 108 17542234896396324266
14178342 30 18265039409474925176
14223421 5 18127412469563203984
14790565 3 17693119378560011568
15210252 30 17393608412259351445
16752209 62 18409727395890397215
16945 1 18193282024939434834
17138139 8 17984949723569071661
19591789 44 18410864235400572883
20642791 105 18335691732905006875
20691752 17 17833001807102578082
20739085 24 17110454532996199777
20775438 99 17984105332613868071
20905425 154 18197505240585783838
21285901 2 17910399716505823975
21421861 104 18190169277530426570
22149856 69 18337393739701051441
22182313 1 18129380573992036404
2334 1 18338806597917612994
23419403 2 15746878415456184410
23558518 356 18188204407080273859
23559900 14 17694234657044340740
238 59 18190740821940383133
2748010 2 18340488970961653496
3060560 45 18047183055862261703
3380486 77 16665996258728858064
350125 39 18410020939677470753
352729 6 18196098746234011691
46194498 28 17463693079159120717
463206 1 17981596075285761549
484985 159 15612239875377181484
484989 97 18409168779981139687
70251023 43 18054533531950599694
81228 2 17978243973164291961

> <PUBCHEM_SHAPE_MULTIPOLES>
513.37
6.56
5.08
1.45
2.37
1.92
-0.2
-2.56
-1.93
4.15
0.08
-0.79
-1.42
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1133.096

> <PUBCHEM_SHAPE_VOLUME>
274.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$