5994
 OpenBabel05082101303D

 53 56  0  0  1  0  0  0  0  0999 V2000
    4.7123   -1.8687   -0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993   -0.1017    1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.9409    0.3127 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2944   -0.2981   -0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0501    0.9016   -0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7053   -0.3682    0.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1677   -0.4811   -0.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5945    0.0888    0.7155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5757   -1.5308    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -1.6564   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    2.1087    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    2.1614   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    1.5988    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.8540   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -0.4904   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    2.1018   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -1.6106    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663   -0.8191   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -0.6967    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220   -1.5826    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513    0.9634    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -0.2333    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1227    0.0185    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    0.9638    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.8615   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -0.2387    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -0.0578    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -1.4663    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -2.4477    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.9308   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -2.4966    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    3.0154    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    2.3499   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    3.0523   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454    2.2807    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    1.8425   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    2.1156    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    0.2961   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -1.4486   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -0.4920   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639    2.1277   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994    3.0070   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -1.5204    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -2.5969    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391   -0.1340   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -1.8346   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -0.7615   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780   -2.3381    0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -1.8038   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    1.9271    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670    0.6159   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    0.6386    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236   -0.7260    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  1  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  6  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 27  1  1  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5994

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
14 -0.28
16 0.14
19 0.45
2 -0.57
20 0.06
21 -0.14
22 0.49
23 0.06
50 0.15
7 0.14
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
5 3 4 8 11 13 rings
6 3 4 5 6 9 10 rings
6 5 6 7 12 14 16 rings
6 7 14 17 20 21 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
15

>  <PUBCHEM_CONFORMER_ID>
0000176A00000002

>  <PUBCHEM_MMFF94_ENERGY>
71.7294

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.544

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338505440107825928
11089746 13 17203322321604195009
11578080 2 16590259780315358695
12011746 2 18334851715449395503
12166972 35 17313106367072458588
12236239 1 17988924496426026723
12403259 226 18336256877903155884
12403259 415 18411127048539108760
12403814 3 18201995543278924341
12553582 1 18335686239609537121
12633257 1 17060336357291462649
12788726 201 17702963507742318360
13140716 1 18265897036928491371
13224815 77 18335134310600323437
13288520 33 18408885118390918876
13533116 47 14404917838384253172
13675066 3 18273208716275577000
13862211 1 18408316696464871051
14115302 16 17676497167581259062
14341114 176 18410858741831316200
15196674 1 18410009965798873329
15209289 33 18333167267076262554
15788980 27 18113615690025088809
16945 1 18337952268956043469
17349148 13 17313104137825974608
1813 80 17240483623873224421
18186145 218 17968365819113818892
19141452 34 18059856194694051399
19591789 44 18410008857655197402
200 152 18060413612270353992
20028762 73 18271802462247561439
20261772 1 18272085015334026071
21150785 3 17168154434122298822
21267235 1 18408610253099897018
21279426 13 18192992621563924142
21682296 61 18057611971044739062
221490 88 18408886265395301784
22182313 1 18058454201019106156
23402539 116 18342449361776467390
23522609 53 18120123695282768500
23557571 272 18341615884438482372
23559900 14 18408595972455307888
296302 2 11671782671712912261
335352 9 18410291393557148893
350125 39 18409731759503596288
4214541 1 18410009914370152521
5104073 3 18412260670353610001
59755656 215 18260546684483357739
9709674 26 18335703900499383427

>  <PUBCHEM_SHAPE_MULTIPOLES>
461.59
11.55
2.12
1.03
1.21
0.52
-0.41
-2.1
2.87
0.05
-0.02
-0.3
-0.17
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
989.606

>  <PUBCHEM_SHAPE_VOLUME>
253.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
