126961960
  -OEChem-08092309103D

 76 79  0     1  0  0  0  0  0999 V2000
    6.4718    1.4287   -0.1956 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    3.5465   -0.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779    1.5568    1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    0.1251   -1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673   -0.9269   -0.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -3.3605    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    3.5645    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880    0.5475    3.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -1.4663   -0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -0.7458    1.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    1.9571    0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    2.2459   -1.2453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9156    2.5627   -0.2322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3529    2.7610   -0.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3326    1.4067   -0.7375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2282    1.5478   -0.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0685    2.2534   -2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    0.2068   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    4.0670   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.9965   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -0.9411   -0.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8697   -2.3228   -0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3721    2.5531    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    0.4566    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -2.5019    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.5863    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    2.7563    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803   -2.6827   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758   -4.5849   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -0.4413    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    0.2340    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -2.7512    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -1.7941    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -2.8983   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -2.9044    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128   -1.1033   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -2.1110    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -3.1044   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735   -1.7193    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    2.2265    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    2.8431   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    1.2268    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331    1.6945   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279    2.2545   -3.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301    3.1377   -3.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    1.3635   -3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    0.1895   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    0.0928   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    4.0927    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    4.2003   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446    4.9272   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    2.8470   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    1.2871   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.3699   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.4305   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -1.5490    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697   -1.0422   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -2.4447    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    3.4466    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    3.3858    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631    2.1468    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -2.7269   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863   -5.3296   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   -4.9509   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256   -4.4840   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.2016    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -2.6343    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -3.8805    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -2.8451    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -3.1503    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848   -4.0220   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828   -2.2691   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -3.2050   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707   -1.9132    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448   -2.6027    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -0.8561    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 54  1  0  0  0  0
  5 21  1  0  0  0  0
  5 57  1  0  0  0  0
  6 22  1  0  0  0  0
  6 29  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 36  1  0  0  0  0
  9 39  1  0  0  0  0
 10 21  1  0  0  0  0
 10 24  1  0  0  0  0
 10 56  1  0  0  0  0
 11 23  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 58  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 32  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 33  2  0  0  0  0
 30 66  1  0  0  0  0
 31 36  1  0  0  0  0
 32 34  2  0  0  0  0
 32 67  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 37  2  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126961960

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.18
10 -0.73
11 -0.48
12 -0.04
13 -0.05
14 0.09
15 0.38
16 0.28
17 0.09
2 -0.3
20 0.06
21 0.58
22 0.42
23 0.57
24 0.78
25 -0.29
26 0.12
27 0.3
28 -0.15
29 0.28
3 -0.43
30 -0.15
31 0.18
32 -0.15
33 -0.14
34 -0.28
35 0.28
36 0.08
37 -0.15
38 0.14
39 0.28
4 -0.68
40 0.1
5 -0.68
54 0.4
56 0.37
57 0.4
58 0.15
6 -0.56
62 0.15
66 0.15
67 0.15
7 -0.57
70 0.15
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 26 30 31 33 36 37 rings
6 3 10 16 18 21 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0791492800000001

> <PUBCHEM_MMFF94_ENERGY>
140.1742

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.95

> <PUBCHEM_SHAPE_FINGERPRINT>
10677394 325 17388273488011667396
10864689 126 17762062042870180182
11513181 2 18057889232837770606
12422481 6 18409169900212892106
13402501 40 18336546015164293430
13561361 72 18335689564330981608
13782708 43 17895191036006439656
14394314 77 18413110559558840849
144659 178 18334580187095456908
14790565 3 18408887360833391510
14840074 17 18334582355784259343
14950920 106 18060423534025207593
15001296 14 18264198278663162777
15183329 4 18411418415020778490
15320467 1 18338511932948097431
15361156 5 18187655742362132568
15419008 145 18336809971518232122
15968369 153 18128516331987608494
16112460 7 18341902913040061376
16664035 1 17906730664196285005
18608769 82 18409725154497425118
20721686 56 18335137643996462539
20764821 26 18264756684451429278
21796203 349 17900300547338589169
23559900 14 18337942476468213901
25223398 141 17895751786767898172
338550 245 18261116274867305460
350125 39 18409445891434296110
392239 28 18411703153628639366
4144715 1 18335711597640993066
469060 322 16443348624232486823
484989 97 18410295788448168802
50677037 204 17768512143030043526
5081480 168 17128196935047345270
653340 110 18339069484249128936
9543594 6 18410290354454683324

> <PUBCHEM_SHAPE_MULTIPOLES>
747.55
15.63
5.73
1.56
13.2
0.7
-0.25
4.17
-4.49
-3.79
0.85
-1.7
-0.67
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1557.191

> <PUBCHEM_SHAPE_VOLUME>
424.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
