4912
    alatis_inchified_mol

 83 84  0     0  0  0  0  0  0999 V2000
    5.3799    3.0157   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    1.6931    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.9368   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254   -2.9237    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -3.3704    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -3.7118   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    2.0650    2.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350    0.5444    3.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690    2.8453    2.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4844   -2.8034   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945   -1.3750   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -2.5970   -2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -0.4435   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.6912   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.3466   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -0.7309    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    1.6662    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    0.0336   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    0.6066    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    1.1567   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    0.7479   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -1.3296    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    1.0359    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -0.5800   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -0.5901    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -0.0705    0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    1.5556   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -2.7633    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    1.6125    2.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678   -1.7814   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.0503   -1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365   -1.1757    0.4987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563   -0.6706    1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067    1.3725   -0.0825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113    1.9412   -2.2682 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904    3.5922   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    3.5539    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    3.0531   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5220    2.4201    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965    2.0358    1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    0.7560    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4053    1.6067   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638    0.7802   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421   -0.0227   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -2.2232    3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -3.9363    2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -2.7682    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -2.8637    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -3.3685    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -4.4210    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574   -3.6527   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -4.7557    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007   -3.4592   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224    2.5624    3.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546    2.7758    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.2386    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.1222    3.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    0.9873    4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439   -0.2869    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    3.6686    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    3.2507    3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    2.6018    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -2.9924    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410   -3.7731   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3867   -2.5166    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615   -0.8320   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950   -0.7182   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324   -2.2544   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -2.0776   -3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -2.8371   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -3.5471   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -0.9685   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -0.6058   -3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -0.9417   -2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    1.1790   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    1.6238   -3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    2.7514   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    2.3823   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -1.2508    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.5504    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -0.3157   -2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -0.9725    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3317   -0.5187    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 10 64  1  0  0  0  0
 10 65  1  0  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 72  1  0  0  0  0
 13 73  1  0  0  0  0
 13 74  1  0  0  0  0
 14 75  1  0  0  0  0
 14 76  1  0  0  0  0
 14 77  1  0  0  0  0
 15 19  2  0  0  0  0
 15 78  1  0  0  0  0
 16 19  1  0  0  0  0
 16 79  1  0  0  0  0
 17 20  2  0  0  0  0
 17 80  1  0  0  0  0
 18 20  1  0  0  0  0
 18 81  1  0  0  0  0
 21 15  1  0  0  0  0
 21 25  2  0  0  0  0
 22 16  2  0  0  0  0
 22 25  1  0  0  0  0
 23 17  1  0  0  0  0
 23 26  2  0  0  0  0
 24 18  2  0  0  0  0
 24 26  1  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 22  1  0  0  0  0
 29  7  1  0  0  0  0
 29  8  1  0  0  0  0
 29  9  1  0  0  0  0
 29 23  1  0  0  0  0
 30 10  1  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
 30 24  1  0  0  0  0
 31 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 25  1  0  0  0  0
 32 82  1  0  0  0  0
 33 26  1  0  0  0  0
 33 83  1  0  0  0  0
 34 19  1  0  0  0  0
 34 31  1  0  0  0  0
 35 20  1  0  0  0  0
 35 31  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
4912

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
16
14
2
3
13
15
10
12
17
5
8
11
7
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.33
10 -0.14
11 -0.14
12 -0.14
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 -0.33
20 0.1
21 0.46
3 -0.53
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.53
5 0.14
6 0.14
7 0.14
8 0.14
82 0.45
83 0.45
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 donor
3 21 34 35 hydrophobe
4 5 22 23 24 hydrophobe
4 6 25 26 27 hydrophobe
4 7 28 29 30 hydrophobe
4 8 31 32 33 hydrophobe
6 10 12 14 16 18 20 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
0000133000000001

> <PUBCHEM_MMFF94_ENERGY>
172.9022

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17131558232498447727
10674148 151 17703800202743634476
10928967 22 18043253435617719699
12106331 60 17346307263408769183
12107698 1 17489023885194120041
12422481 6 16413785982646025206
12596602 18 18202562895236460648
12633257 1 18199467662735492823
12788726 201 17917146199837794751
13103583 49 18201719492519010105
1361 2 17968653943190898020
13726171 33 17060070262719727912
13782708 43 17241605014866434722
14118638 360 18343298180099557470
14347329 18 15985110665367643088
14856354 85 17417252172874519421
14950920 106 18131059416377677081
15250474 111 18343576326603422075
15361156 5 17532374166822742564
15448158 91 16010184040001223497
15510800 12 16732706034214686977
15799311 1 18336837424384776158
16112460 7 18410013221574416914
16994733 274 16701725156437961328
17809404 112 16153705423104944275
17913733 40 18335415777841869664
19315092 285 18269534166012416427
19377110 9 18342170064422120112
19841028 212 18260257560935115579
21792961 116 13182755715255127016
21814621 53 16845579699748260764
2260408 40 17823440239271163140
23572383 38 16805601468945160203
25223398 141 15266798611156271600
3737641 26 18261676957130709380
45266715 3 16805868646007963531
497634 4 18342453747033217301
613672 6 16950282901357070909
6523845 18 14476963406355685181
6636798 310 17987213634801004583
6700243 42 14130205919136865411
86090 222 17095821935753262272
9981440 41 15840698549534227397

> <PUBCHEM_SHAPE_MULTIPOLES>
716.24
17.71
3.91
2.96
5.89
2.82
-0.77
1.49
-2.36
2.35
-0.91
-4.29
-0.9
-5.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1463.158

> <PUBCHEM_SHAPE_VOLUME>
426.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
