72313
    alatis_output_mol

 54 58  0     1  0  0  0  0  0999 V2000
   -3.8285   -3.1020    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    3.0423    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    4.0310   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755   -0.5693    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129   -1.4445    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -2.9004   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -2.9971   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.3594    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    0.3791   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -2.2259   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    0.4904    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -1.6617    1.1251 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3871    0.8106    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -0.9158   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -1.4819   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    0.1628   -0.5112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1671   -1.3241   -0.3747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6349    1.0069    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    0.4740   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627   -0.6059   -0.9109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0815   -0.4446   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610    2.4412    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604    0.7321   -0.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -2.0003   -0.6097 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0292    3.2666    0.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    1.6405    0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    2.6643   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -0.8281    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -3.8222    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -3.2562    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -3.3271    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    3.5504    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826    3.3593   -0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    3.3523    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257    4.4196   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    4.0728   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703    4.6338   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5569   -0.9788    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -2.5181    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -3.4866   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -3.3285    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -2.8580   -2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301   -4.0131   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    2.4210    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    0.2849    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.4096   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -3.2748   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -2.0322   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609    1.0539    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -1.5033    1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    0.4218   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390   -1.4444   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -0.4202   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625    1.6557   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5  4  2  0  0  0  0
  5 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  6  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 13  2  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12  1  1  0  0  0  0
 12 50  1  0  0  0  0
 14  5  1  0  0  0  0
 14 19  2  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 17 52  1  0  0  0  0
 18 11  2  0  0  0  0
 18 22  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 21 15  2  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 23 54  1  0  0  0  0
 24  7  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26  2  1  0  0  0  0
 26 13  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  1  0  0  0  0
 28 11  1  0  0  0  0
 28 12  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
72313

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
11 0.27
12 0.28
13 -0.33
14 0.27
15 -0.18
16 0.18
17 -0.12
2 -0.43
20 -0.07
21 -0.15
22 0.71
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 0.28
28 0.28
3 -0.57
4 -0.36
41 0.27
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.81
6 0.03
8 0.14
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
5 6 13 15 18 21 rings
6 1 7 8 12 17 20 rings
6 18 21 23 24 25 26 rings
6 5 7 8 9 10 11 rings
6 5 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00011A7900000001

> <PUBCHEM_MMFF94_ENERGY>
71.8509

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.069

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335706060989174904
10369192 42 17058945535475560564
10411042 1 17477758452165237486
10622 236 13192919690230097921
10670039 82 18265351640944454348
10675989 125 17474663954114193757
11370993 144 18263643970147140918
11796584 16 10447657868397650732
12107183 9 18195518208885385650
12390115 104 18201731681868207254
12403259 118 18186239545795231604
12403259 415 18341901770805334278
12422481 6 18042120977817289364
12596602 18 17749662012999317288
12892183 10 18259988184253198730
12930653 34 18409452470665382351
13140716 1 18265897964689374174
13785724 45 17837208178774071218
14178342 30 18113912537122924711
14790565 3 18340486768344745220
17844677 252 18411985775889164700
19246450 95 17249176148486612656
21033648 144 18335977567378784549
21033648 29 18201988937514079200
21065199 12 18336272270807339099
21315764 268 18411416215448630248
21756936 100 18130782425879553942
21859007 373 17099457879062541589
22956985 138 16746222636199762171
23559900 14 17982172223342010518
3117164 225 18045492028702154946
3459 39 18129924759565333240
350125 39 18271804687335031999
376196 1 17978221657067901933
4371632 12 17057204961498757537
437795 96 18261098643769086580
484985 159 12179847191521278009
50009960 94 17103149318029479291
5081480 168 16914005520384336950
5104073 3 18334569136529063658
550186 72 18339643463737121245
57724786 102 17772481083811528219
59755656 520 14045475499704899447
636775 72 17841141475627638224
6371380 46 17611748903401439847
7808743 9 18272366533693043362
9862522 239 18342457032630444663
9981440 41 18341610365896390515

> <PUBCHEM_SHAPE_MULTIPOLES>
542.79
13.47
4.26
1.27
16.1
2.26
0.08
8.98
5.04
-3.59
-0.83
-1.58
0.03
2.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1193.265

> <PUBCHEM_SHAPE_VOLUME>
290.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1

$$$$
